CID 5279402

Schembl642854

Structural Information

Molecular Formula
C21H17N3O2S
SMILES
CC1=CC2=C(C=C1)C(=NC(C(=O)N2)NC(=O)C3=CC=CS3)C4=CC=CC=C4
InChI
InChI=1S/C21H17N3O2S/c1-13-9-10-15-16(12-13)22-21(26)19(24-20(25)17-8-5-11-27-17)23-18(15)14-6-3-2-4-7-14/h2-12,19H,1H3,(H,22,26)(H,24,25)
InChIKey
BTXFMTAFDBDLPJ-UHFFFAOYSA-N
Compound name
N-(8-methyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

375.10416 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.11144 192.5
[M+Na]+ 398.09338 199.1
[M-H]- 374.09688 200.9
[M+NH4]+ 393.13798 203.4
[M+K]+ 414.06732 196.9
[M+H-H2O]+ 358.10142 184.1
[M+HCOO]- 420.10236 206.4
[M+CH3COO]- 434.11801 201.2
[M+Na-2H]- 396.07883 191.8
[M]+ 375.10361 189.8
[M]- 375.10471 189.8
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.