CID 364817

Nsc631577

Structural Information

Molecular Formula
C13H16N2O
SMILES
CN1CNC2C(CCC2=O)C3=CC=CC=C31
InChI
InChI=1S/C13H16N2O/c1-15-8-14-13-10(6-7-12(13)16)9-4-2-3-5-11(9)15/h2-5,10,13-14H,6-8H2,1H3
InChIKey
ROOOTCDQVILJMV-UHFFFAOYSA-N
Compound name
6-methyl-1,2,3a,4,5,10b-hexahydrocyclopenta[d][1,3]benzodiazepin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.12627 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.133546 147.7
[M+Na]+ 239.115488 154.7
[M-H]- 215.118994 150.4
[M+NH4]+ 234.160093 166.0
[M+K]+ 255.089428 153.1
[M+H-H2O]+ 199.123530 141.1
[M+HCOO]- 261.124471 163.1
[M+CH3COO]- 275.140121 158.8
[M+Na-2H]- 237.100936 151.2
[M]+ 216.12572142 141.3
[M]- 216.12681858 141.3
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.