CID 290667

Nsc154775

Structural Information

Molecular Formula
C12H11NO4
SMILES
COC1=CC2=C(C=C1)NC(=CCC2=O)C(=O)O
InChI
InChI=1S/C12H11NO4/c1-17-7-2-3-9-8(6-7)11(14)5-4-10(13-9)12(15)16/h2-4,6,13H,5H2,1H3,(H,15,16)
InChIKey
QINOSSIUJKIZMJ-UHFFFAOYSA-N
Compound name
7-methoxy-5-oxo-1,4-dihydro-1-benzazepine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.0688 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.07608 144.9
[M+Na]+ 256.05802 151.8
[M-H]- 232.06152 147.3
[M+NH4]+ 251.10262 160.3
[M+K]+ 272.03196 153.6
[M+H-H2O]+ 216.06606 139.5
[M+HCOO]- 278.06700 162.4
[M+CH3COO]- 292.08265 188.2
[M+Na-2H]- 254.04347 149.6
[M]+ 233.06825 142.0
[M]- 233.06935 142.0
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.