CID 475634

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

Structural Information

Molecular Formula
C10H11ClN2O
SMILES
CC1C(=O)NC2=C(CN1)C=C(C=C2)Cl
InChI
InChI=1S/C10H11ClN2O/c1-6-10(14)13-9-3-2-8(11)4-7(9)5-12-6/h2-4,6,12H,5H2,1H3,(H,13,14)
InChIKey
XBMZSWXMCUEZSW-UHFFFAOYSA-N
Compound name
7-chloro-3-methyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

210.05598 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.06326 140.7
[M+Na]+ 233.04520 149.4
[M-H]- 209.04870 141.1
[M+NH4]+ 228.08980 157.0
[M+K]+ 249.01914 147.9
[M+H-H2O]+ 193.05324 134.3
[M+HCOO]- 255.05418 152.2
[M+CH3COO]- 269.06983 151.9
[M+Na-2H]- 231.03065 146.0
[M]+ 210.05543 135.2
[M]- 210.05653 135.2
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

patents stripe