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 147.8
[M+Na]+ 264.12063 151.2
[M-H]- 240.12413 149.6
[M+NH4]+ 259.16523 162.4
[M+K]+ 280.09457 155.7
[M+H-H2O]+ 224.12867 142.1
[M+HCOO]- 286.12961 163.2
[M+CH3COO]- 300.14526 190.1
[M+Na-2H]- 262.10608 150.2
[M]+ 241.13086 144.4
[M]- 241.13196 144.4
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.