CID 102440548

1273567-28-4

Structural Information

Molecular Formula
C12H19NO4
SMILES
CC(C)(C)OC(=O)N1CCC=C(CC1)C(=O)O
InChI
InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-7-4-5-9(6-8-13)10(14)15/h5H,4,6-8H2,1-3H3,(H,14,15)
InChIKey
BIZVXLWINVPLDJ-UHFFFAOYSA-N
Compound name
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.13141 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.13869 151.8
[M+Na]+ 264.12063 158.2
[M+NH4]+ 259.16523 156.2
[M+K]+ 280.09457 157.3
[M-H]- 240.12413 149.7
[M+Na-2H]- 262.10608 154.0
[M]+ 241.13086 151.7
[M]- 241.13196 151.7
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.