CID 19868

4-methyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepin-2-one

Structural Information

Molecular Formula
C10H12N2O
SMILES
CC1CC(=O)NC2=CC=CC=C2N1
InChI
InChI=1S/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)
InChIKey
BBPWQLMHOSRDMA-UHFFFAOYSA-N
Compound name
2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

20
Patents

176.09496 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.10224 135.3
[M+Na]+ 199.08418 141.7
[M-H]- 175.08768 135.8
[M+NH4]+ 194.12878 151.7
[M+K]+ 215.05812 141.6
[M+H-H2O]+ 159.09222 128.9
[M+HCOO]- 221.09316 151.1
[M+CH3COO]- 235.10881 146.4
[M+Na-2H]- 197.06963 141.6
[M]+ 176.09441 127.7
[M]- 176.09551 127.7
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

patents stripe