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]+ 172.096816 129.7
[M+Na]+ 194.078758 134.1
[M-H]- 170.082264 131.5
[M+NH4]+ 189.123363 146.7
[M+K]+ 210.052698 137.9
[M+H-H2O]+ 154.086800 124.0
[M+HCOO]- 216.087741 146.9
[M+CH3COO]- 230.103391 179.0
[M+Na-2H]- 192.064206 132.5
[M]+ 171.08899142 123.6
[M]- 171.09008858 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.