CID 3069439

84671-55-6

Structural Information

Molecular Formula
C22H21N3OS
SMILES
CN1C(CN=C(C2=CC=CC=C21)C3=CSC=C3)CNC(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H21N3OS/c1-25-18(14-24-22(26)16-7-3-2-4-8-16)13-23-21(17-11-12-27-15-17)19-9-5-6-10-20(19)25/h2-12,15,18H,13-14H2,1H3,(H,24,26)
InChIKey
UXMKKLOOLVSTJL-UHFFFAOYSA-N
Compound name
N-[(1-methyl-5-thiophen-3-yl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.14053 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.14781 193.3
[M+Na]+ 398.12975 199.2
[M-H]- 374.13325 202.3
[M+NH4]+ 393.17435 204.7
[M+K]+ 414.10369 197.0
[M+H-H2O]+ 358.13779 184.3
[M+HCOO]- 420.13873 208.0
[M+CH3COO]- 434.15438 202.1
[M+Na-2H]- 396.11520 192.9
[M]+ 375.13998 191.5
[M]- 375.14108 191.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.