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]+ 253.11022 151.8
[M+Na]+ 275.09216 160.4
[M-H]- 251.09566 153.5
[M+NH4]+ 270.13676 167.4
[M+K]+ 291.06610 159.6
[M+H-H2O]+ 235.10020 145.1
[M+HCOO]- 297.10114 162.9
[M+CH3COO]- 311.11679 195.7
[M+Na-2H]- 273.07761 154.4
[M]+ 252.10239 148.9
[M]- 252.10349 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.