CID 338059

Nsc358763

Structural Information

Molecular Formula
C12H14N2O2
SMILES
CC1CC(=O)NC2=C(N1)C=CC(=C2)C(=O)C
InChI
InChI=1S/C12H14N2O2/c1-7-5-12(16)14-11-6-9(8(2)15)3-4-10(11)13-7/h3-4,6-7,13H,5H2,1-2H3,(H,14,16)
InChIKey
PVVFDTPIAVSAEM-UHFFFAOYSA-N
Compound name
7-acetyl-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.10553 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.11281 145.4
[M+Na]+ 241.09475 151.8
[M-H]- 217.09825 146.1
[M+NH4]+ 236.13935 160.2
[M+K]+ 257.06869 152.1
[M+H-H2O]+ 201.10279 138.9
[M+HCOO]- 263.10373 159.9
[M+CH3COO]- 277.11938 187.1
[M+Na-2H]- 239.08020 149.0
[M]+ 218.10498 139.0
[M]- 218.10608 139.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.