CID 3061121

78679-16-0

Structural Information

Molecular Formula
C12H16N2O
SMILES
CC1CC(=O)N(C2=CC=CC=C2N1C)C
InChI
InChI=1S/C12H16N2O/c1-9-8-12(15)14(3)11-7-5-4-6-10(11)13(9)2/h4-7,9H,8H2,1-3H3
InChIKey
XFVPEPYIFNNMHP-UHFFFAOYSA-N
Compound name
1,2,5-trimethyl-2,3-dihydro-1,5-benzodiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.12627 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.133546 141.6
[M+Na]+ 227.115488 149.8
[M-H]- 203.118994 145.1
[M+NH4]+ 222.160093 158.8
[M+K]+ 243.089428 150.9
[M+H-H2O]+ 187.123530 134.8
[M+HCOO]- 249.124471 159.5
[M+CH3COO]- 263.140121 190.9
[M+Na-2H]- 225.100936 146.5
[M]+ 204.12572142 138.9
[M]- 204.12681858 138.9
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.