CID 475636

258850-11-2

Structural Information

Molecular Formula
C12H15ClN2O
SMILES
CC(C)C1C(=O)NC2=C(CN1)C=C(C=C2)Cl
InChI
InChI=1S/C12H15ClN2O/c1-7(2)11-12(16)15-10-4-3-9(13)5-8(10)6-14-11/h3-5,7,11,14H,6H2,1-2H3,(H,15,16)
InChIKey
PMKFCXZNXCGUQC-UHFFFAOYSA-N
Compound name
7-chloro-3-propan-2-yl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

238.0873 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.09458 148.5
[M+Na]+ 261.07652 156.1
[M-H]- 237.08002 148.7
[M+NH4]+ 256.12112 163.6
[M+K]+ 277.05046 154.7
[M+H-H2O]+ 221.08456 141.9
[M+HCOO]- 283.08550 158.4
[M+CH3COO]- 297.10115 158.8
[M+Na-2H]- 259.06197 151.8
[M]+ 238.08675 143.1
[M]- 238.08785 143.1
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.