CID 19076193

2126160-02-7

Structural Information

Molecular Formula
C12H14N2O3
SMILES
COC(=O)C1=CC2=C(C=C1)NC(=O)C(CC2)N
InChI
InChI=1S/C12H14N2O3/c1-17-12(16)8-3-5-10-7(6-8)2-4-9(13)11(15)14-10/h3,5-6,9H,2,4,13H2,1H3,(H,14,15)
InChIKey
QDCZBZIEPBETFE-UHFFFAOYSA-N
Compound name
methyl 3-amino-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

234.10045 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.10773 148.1
[M+Na]+ 257.08967 153.8
[M-H]- 233.09317 150.9
[M+NH4]+ 252.13427 163.7
[M+K]+ 273.06361 155.8
[M+H-H2O]+ 217.09771 142.0
[M+HCOO]- 279.09865 165.9
[M+CH3COO]- 293.11430 192.4
[M+Na-2H]- 255.07512 151.5
[M]+ 234.09990 142.5
[M]- 234.10100 142.5
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

patents stripe