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

47
Patents

157.0739 Da
Monoisotopic Mass

-0.5
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

No literature data available for this compound.

Patent stripe

patents stripe