CID 475629

7-chloro-3-isopropyl-1-methyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one

Structural Information

Molecular Formula
C13H17ClN2O
SMILES
CC(C)C1C(=O)N(C2=C(CN1)C=C(C=C2)Cl)C
InChI
InChI=1S/C13H17ClN2O/c1-8(2)12-13(17)16(3)11-5-4-10(14)6-9(11)7-15-12/h4-6,8,12,15H,7H2,1-3H3
InChIKey
DDFHCENLQCJMHR-UHFFFAOYSA-N
Compound name
7-chloro-1-methyl-3-propan-2-yl-4,5-dihydro-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

252.10294 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.110216 151.8
[M+Na]+ 275.092158 160.4
[M-H]- 251.095664 153.5
[M+NH4]+ 270.136763 167.4
[M+K]+ 291.066098 159.6
[M+H-H2O]+ 235.100200 145.1
[M+HCOO]- 297.101141 162.9
[M+CH3COO]- 311.116791 195.7
[M+Na-2H]- 273.077606 154.4
[M]+ 252.10239142 148.9
[M]- 252.10348858 148.9
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

No patent data available for this compound.