CID 13590112

2-oxoazepane-3-carboxylic acid

Structural Information

Molecular Formula
C7H11NO3
SMILES
C1CCNC(=O)C(C1)C(=O)O
InChI
InChI=1S/C7H11NO3/c9-6-5(7(10)11)3-1-2-4-8-6/h5H,1-4H2,(H,8,9)(H,10,11)
InChIKey
MQXIMPGNIJCBHZ-UHFFFAOYSA-N
Compound name
2-oxoazepane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

408
Patents

157.0739 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.081176 127.3
[M+Na]+ 180.063118 130.8
[M-H]- 156.066624 127.6
[M+NH4]+ 175.107723 143.8
[M+K]+ 196.037058 133.9
[M+H-H2O]+ 140.071160 121.7
[M+HCOO]- 202.072101 143.4
[M+CH3COO]- 216.087751 172.6
[M+Na-2H]- 178.048566 130.6
[M]+ 157.07335142 118.7
[M]- 157.07444858 118.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe