CID 122156725

1-methyl-2-oxoazepane-3-carboxylic acid

Structural Information

Molecular Formula
C8H13NO3
SMILES
CN1CCCCC(C1=O)C(=O)O
InChI
InChI=1S/C8H13NO3/c1-9-5-3-2-4-6(7(9)10)8(11)12/h6H,2-5H2,1H3,(H,11,12)
InChIKey
GMRPEWVXEFQPRT-UHFFFAOYSA-N
Compound name
1-methyl-2-oxoazepane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

171.08954 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.09682 129.7
[M+Na]+ 194.07876 134.1
[M-H]- 170.08226 131.5
[M+NH4]+ 189.12336 146.7
[M+K]+ 210.05270 137.9
[M+H-H2O]+ 154.08680 124.0
[M+HCOO]- 216.08774 146.9
[M+CH3COO]- 230.10339 179.0
[M+Na-2H]- 192.06421 132.5
[M]+ 171.08899 123.6
[M]- 171.09009 123.6
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.