CID 475617

258849-92-2

Structural Information

Molecular Formula
C15H16ClN3O
SMILES
C[C@H]1C(=O)NC2=C(CN1CC3=CC=CN3)C=C(C=C2)Cl
InChI
InChI=1S/C15H16ClN3O/c1-10-15(20)18-14-5-4-12(16)7-11(14)8-19(10)9-13-3-2-6-17-13/h2-7,10,17H,8-9H2,1H3,(H,18,20)/t10-/m0/s1
InChIKey
SCGYOQRKXLNHMV-JTQLQIEISA-N
Compound name
(3S)-7-chloro-3-methyl-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

289.09818 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.10546 166.4
[M+Na]+ 312.08740 175.3
[M-H]- 288.09090 168.6
[M+NH4]+ 307.13200 179.8
[M+K]+ 328.06134 171.5
[M+H-H2O]+ 272.09544 157.0
[M+HCOO]- 334.09638 176.9
[M+CH3COO]- 348.11203 176.0
[M+Na-2H]- 310.07285 167.5
[M]+ 289.09763 161.6
[M]- 289.09873 161.6
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

No patent data available for this compound.