CID 496790

Nsc699230

Structural Information

Molecular Formula
C13H14N2O
SMILES
CC1=CC2=C(C=C1)N=CC3CCCN3C2=O
InChI
InChI=1S/C13H14N2O/c1-9-4-5-12-11(7-9)13(16)15-6-2-3-10(15)8-14-12/h4-5,7-8,10H,2-3,6H2,1H3
InChIKey
XXWUGEBWTUAJHS-UHFFFAOYSA-N
Compound name
2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.11061 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.11789 145.7
[M+Na]+ 237.09983 154.2
[M-H]- 213.10333 150.1
[M+NH4]+ 232.14443 164.8
[M+K]+ 253.07377 153.1
[M+H-H2O]+ 197.10787 139.0
[M+HCOO]- 259.10881 163.9
[M+CH3COO]- 273.12446 158.0
[M+Na-2H]- 235.08528 150.7
[M]+ 214.11006 142.4
[M]- 214.11116 142.4
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.