CID 132312874

170492-62-3

Structural Information

Molecular Formula
C16H20N2O5
SMILES
CC(C)(C)OC(=O)NC1CCC2=C(C=CC(=C2)C(=O)O)NC1=O
InChI
InChI=1S/C16H20N2O5/c1-16(2,3)23-15(22)18-12-7-4-9-8-10(14(20)21)5-6-11(9)17-13(12)19/h5-6,8,12H,4,7H2,1-3H3,(H,17,19)(H,18,22)(H,20,21)
InChIKey
WFLUUWRASKUXOU-UHFFFAOYSA-N
Compound name
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.1372 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.14448 169.7
[M+Na]+ 343.12642 173.5
[M-H]- 319.12992 171.4
[M+NH4]+ 338.17102 181.4
[M+K]+ 359.10036 176.6
[M+H-H2O]+ 303.13446 163.7
[M+HCOO]- 365.13540 183.4
[M+CH3COO]- 379.15105 205.7
[M+Na-2H]- 341.11187 172.0
[M]+ 320.13665 165.6
[M]- 320.13775 165.6
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.