PubChemLite - 113825-88-0 (C22H21BrClN5O2S)

Structural Information

Molecular Formula

SMILES

C1COCCN1C(=O)CCC2=CC3=C(S2)N4C(=NN=C4CBr)CN=C3C5=CC=CC=C5Cl

InChI

InChI=1S/C22H21BrClN5O2S/c23-12-18-26-27-19-13-25-21(15-3-1-2-4-17(15)24)16-11-14(32-22(16)29(18)19)5-6-20(30)28-7-9-31-10-8-28/h1-4,11H,5-10,12-13H2

InChIKey

YDMJCEGWVXLXTB-UHFFFAOYSA-N

Compound name

3-[13-(bromomethyl)-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-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]+	534.03608	204.9
[M+Na]+	556.01802	218.2
[M-H]-	532.02152	215.1
[M+NH4]+	551.06262	214.3
[M+K]+	571.99196	209.7
[M+H-H2O]+	516.02606	201.8
[M+HCOO]-	578.02700	209.1
[M+CH3COO]-	592.04265	214.8
[M+Na-2H]-	554.00347	203.3
[M]+	533.02825	225.4
[M]-	533.02935	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.03608

204.9

[M+Na]+

556.01802

218.2

[M-H]-

532.02152

215.1

[M+NH4]+

551.06262

214.3

[M+K]+

571.99196

209.7

[M+H-H2O]+

516.02606

201.8

[M+HCOO]-

578.02700

209.1

[M+CH3COO]-

592.04265

214.8

[M+Na-2H]-

554.00347

203.3

[M]+

533.02825

225.4

[M]-

533.02935

225.4

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

113825-88-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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