PubChemLite - 1260907-17-2 (C22H22ClN5O2)

Structural Information

Molecular Formula

SMILES

CCNC(=O)C[C@H]1C2=NN=C(N2C3=C(C=C(C=C3)OC)C(=N1)C4=CC=C(C=C4)Cl)C

InChI

InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1

InChIKey

AAAQFGUYHFJNHI-SFHVURJKSA-N

Compound name

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

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]+	424.15348	203.4
[M+Na]+	446.13542	214.2
[M-H]-	422.13892	208.9
[M+NH4]+	441.18002	212.8
[M+K]+	462.10936	211.3
[M+H-H2O]+	406.14346	191.6
[M+HCOO]-	468.14440	215.9
[M+CH3COO]-	482.16005	212.1
[M+Na-2H]-	444.12087	204.8
[M]+	423.14565	207.4
[M]-	423.14675	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.15348

203.4

[M+Na]+

446.13542

214.2

[M-H]-

422.13892

208.9

[M+NH4]+

441.18002

212.8

[M+K]+

462.10936

211.3

[M+H-H2O]+

406.14346

191.6

[M+HCOO]-

468.14440

215.9

[M+CH3COO]-

482.16005

212.1

[M+Na-2H]-

444.12087

204.8

[M]+

423.14565

207.4

[M]-

423.14675

207.4

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

1260907-17-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe