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]+ 205.13355 141.6
[M+Na]+ 227.11549 149.8
[M-H]- 203.11899 145.1
[M+NH4]+ 222.16009 158.8
[M+K]+ 243.08943 150.9
[M+H-H2O]+ 187.12353 134.8
[M+HCOO]- 249.12447 159.5
[M+CH3COO]- 263.14012 190.9
[M+Na-2H]- 225.10094 146.5
[M]+ 204.12572 138.9
[M]- 204.12682 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.