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]+ 217.13355 147.7
[M+Na]+ 239.11549 154.7
[M-H]- 215.11899 150.4
[M+NH4]+ 234.16009 166.0
[M+K]+ 255.08943 153.1
[M+H-H2O]+ 199.12353 141.1
[M+HCOO]- 261.12447 163.1
[M+CH3COO]- 275.14012 158.8
[M+Na-2H]- 237.10094 151.2
[M]+ 216.12572 141.3
[M]- 216.12682 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.