CID 54679343

Nsc604580

Structural Information

Molecular Formula
C15H14N2O4
SMILES
CC1=CC2=C(C(=C1C)C#N)NC(=O)CC(=C2O)C(=O)OC
InChI
InChI=1S/C15H14N2O4/c1-7-4-9-13(11(6-16)8(7)2)17-12(18)5-10(14(9)19)15(20)21-3/h4,19H,5H2,1-3H3,(H,17,18)
InChIKey
CXZMHSMNJZPCEP-UHFFFAOYSA-N
Compound name
methyl 9-cyano-5-hydroxy-7,8-dimethyl-2-oxo-1,3-dihydro-1-benzazepine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.09537 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.10265 162.1
[M+Na]+ 309.08459 171.9
[M-H]- 285.08809 164.4
[M+NH4]+ 304.12919 174.7
[M+K]+ 325.05853 172.3
[M+H-H2O]+ 269.09263 150.5
[M+HCOO]- 331.09357 175.6
[M+CH3COO]- 345.10922 210.9
[M+Na-2H]- 307.07004 162.9
[M]+ 286.09482 156.3
[M]- 286.09592 156.3
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.