CID 64983

30195-30-3

Structural Information

Molecular Formula
C13H10ClN3O
SMILES
C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CN3
InChI
InChI=1S/C13H10ClN3O/c14-8-3-4-10-9(6-8)13(11-2-1-5-15-11)16-7-12(18)17-10/h1-6,15H,7H2,(H,17,18)
InChIKey
XWNMORIHKRROGW-UHFFFAOYSA-N
Compound name
7-chloro-5-(1H-pyrrol-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

31
References

188
Patents

259.05124 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.05852 156.0
[M+Na]+ 282.04046 166.0
[M-H]- 258.04396 158.6
[M+NH4]+ 277.08506 170.5
[M+K]+ 298.01440 162.4
[M+H-H2O]+ 242.04850 147.0
[M+HCOO]- 304.04944 168.6
[M+CH3COO]- 318.06509 166.7
[M+Na-2H]- 280.02591 159.9
[M]+ 259.05069 151.7
[M]- 259.05179 151.7
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