CID 290668

Nsc154776

Structural Information

Molecular Formula
C12H11NO3
SMILES
CC1=CC2=C(C=C1)NC(=CCC2=O)C(=O)O
InChI
InChI=1S/C12H11NO3/c1-7-2-3-9-8(6-7)11(14)5-4-10(13-9)12(15)16/h2-4,6,13H,5H2,1H3,(H,15,16)
InChIKey
AMKFJIISVFWQHC-UHFFFAOYSA-N
Compound name
7-methyl-5-oxo-1,4-dihydro-1-benzazepine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.0739 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.08118 142.0
[M+Na]+ 240.06312 149.1
[M-H]- 216.06662 144.4
[M+NH4]+ 235.10772 158.2
[M+K]+ 256.03706 150.2
[M+H-H2O]+ 200.07116 137.0
[M+HCOO]- 262.07210 159.4
[M+CH3COO]- 276.08775 186.1
[M+Na-2H]- 238.04857 146.7
[M]+ 217.07335 137.8
[M]- 217.07445 137.8
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.