CID 5279153

Schembl643718

Structural Information

Molecular Formula
C20H14ClN3O2S
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)NC(=O)C4=CC=CS4
InChI
InChI=1S/C20H14ClN3O2S/c21-13-8-9-15-14(11-13)17(12-5-2-1-3-6-12)23-18(20(26)22-15)24-19(25)16-7-4-10-27-16/h1-11,18H,(H,22,26)(H,24,25)
InChIKey
GXKCZXYBWKWCEC-UHFFFAOYSA-N
Compound name
N-(7-chloro-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

24
Patents

395.04953 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.05681 193.8
[M+Na]+ 418.03875 202.2
[M-H]- 394.04225 202.0
[M+NH4]+ 413.08335 204.9
[M+K]+ 434.01269 199.1
[M+H-H2O]+ 378.04679 185.4
[M+HCOO]- 440.04773 203.9
[M+CH3COO]- 454.06338 202.7
[M+Na-2H]- 416.02420 193.4
[M]+ 395.04898 192.9
[M]- 395.05008 192.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe