CID 137942219

2134145-04-1

Structural Information

Molecular Formula
C8H13NO3
SMILES
CC1(CCCCNC1=O)C(=O)O
InChI
InChI=1S/C8H13NO3/c1-8(7(11)12)4-2-3-5-9-6(8)10/h2-5H2,1H3,(H,9,10)(H,11,12)
InChIKey
NKTOEZHHQLIENC-UHFFFAOYSA-N
Compound name
3-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

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.09682 131.6
[M+Na]+ 194.07876 135.6
[M-H]- 170.08226 132.0
[M+NH4]+ 189.12336 149.5
[M+K]+ 210.05270 138.3
[M+H-H2O]+ 154.08680 126.5
[M+HCOO]- 216.08774 147.3
[M+CH3COO]- 230.10339 175.1
[M+Na-2H]- 192.06421 135.6
[M]+ 171.08899 123.7
[M]- 171.09009 123.7
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.