PubChemLite - 1,2,3-oxadiazolium, 3-(4-bromophenyl)-4-[2-(4-chlorophenyl)-2,3-dihydro-1h-1,5-benzodiazepin-4-yl]-5-hydroxy-, inner salt (C23H16BrClN4O2)

Structural Information

Molecular Formula

SMILES

C\1C(N=C2C=CC=CC2=N/C1=C/3\C(=O)ONN3C4=CC=C(C=C4)Br)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C23H16BrClN4O2/c24-15-7-11-17(12-8-15)29-22(23(30)31-28-29)21-13-20(14-5-9-16(25)10-6-14)26-18-3-1-2-4-19(18)27-21/h1-12,20,28H,13H2/b22-21+

InChIKey

ZHTKAWPEIUANNP-QURGRASLSA-N

Compound name

(4E)-3-(4-bromophenyl)-4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzodiazepin-4-ylidene]oxadiazolidin-5-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	495.02181	208.9
[M+Na]+	517.00375	221.5
[M-H]-	493.00725	219.9
[M+NH4]+	512.04835	216.1
[M+K]+	532.97769	211.5
[M+H-H2O]+	477.01179	203.6
[M+HCOO]-	539.01273	217.0
[M+CH3COO]-	553.02838	218.3
[M+Na-2H]-	514.98920	209.8
[M]+	494.01398	223.7
[M]-	494.01508	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.02181

208.9

[M+Na]+

517.00375

221.5

[M-H]-

493.00725

219.9

[M+NH4]+

512.04835

216.1

[M+K]+

532.97769

211.5

[M+H-H2O]+

477.01179

203.6

[M+HCOO]-

539.01273

217.0

[M+CH3COO]-

553.02838

218.3

[M+Na-2H]-

514.98920

209.8

[M]+

494.01398

223.7

[M]-

494.01508

223.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1,2,3-oxadiazolium, 3-(4-bromophenyl)-4-[2-(4-chlorophenyl)-2,3-dihydro-1h-1,5-benzodiazepin-4-yl]-5-hydroxy-, inner salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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