CID 475619

258849-94-4

Structural Information

Molecular Formula
C12H14ClN3O2
SMILES
C[C@H]1C(=O)NC2=C(CN1C(=O)NC)C=C(C=C2)Cl
InChI
InChI=1S/C12H14ClN3O2/c1-7-11(17)15-10-4-3-9(13)5-8(10)6-16(7)12(18)14-2/h3-5,7H,6H2,1-2H3,(H,14,18)(H,15,17)/t7-/m0/s1
InChIKey
IRNNVKHYMMSCGG-ZETCQYMHSA-N
Compound name
(3S)-7-chloro-N,3-dimethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

267.07745 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.08473 156.0
[M+Na]+ 290.06667 164.5
[M-H]- 266.07017 158.1
[M+NH4]+ 285.11127 170.8
[M+K]+ 306.04061 164.4
[M+H-H2O]+ 250.07471 148.8
[M+HCOO]- 312.07565 168.8
[M+CH3COO]- 326.09130 197.6
[M+Na-2H]- 288.05212 159.4
[M]+ 267.07690 152.7
[M]- 267.07800 152.7
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

No patent data available for this compound.