CID 22661689

7-oxoazepane-4-carboxylic acid

Structural Information

Molecular Formula
C7H11NO3
SMILES
C1CC(=O)NCCC1C(=O)O
InChI
InChI=1S/C7H11NO3/c9-6-2-1-5(7(10)11)3-4-8-6/h5H,1-4H2,(H,8,9)(H,10,11)
InChIKey
OBFVZDIXAGVZLZ-UHFFFAOYSA-N
Compound name
7-oxoazepane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

157.0739 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.08118 127.3
[M+Na]+ 180.06312 130.8
[M-H]- 156.06662 127.6
[M+NH4]+ 175.10772 143.8
[M+K]+ 196.03706 133.9
[M+H-H2O]+ 140.07116 121.7
[M+HCOO]- 202.07210 143.4
[M+CH3COO]- 216.08775 172.6
[M+Na-2H]- 178.04857 130.6
[M]+ 157.07335 118.7
[M]- 157.07445 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

No literature data available for this compound.

Patent stripe

patents stripe