CID 3855720

2-(2-oxoazepan-1-yl)acetic acid

Structural Information

Molecular Formula
C8H13NO3
SMILES
C1CCC(=O)N(CC1)CC(=O)O
InChI
InChI=1S/C8H13NO3/c10-7-4-2-1-3-5-9(7)6-8(11)12/h1-6H2,(H,11,12)
InChIKey
XDUKSLKUCXNKPD-UHFFFAOYSA-N
Compound name
2-(2-oxoazepan-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

112
Patents

171.08954 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.09682 130.5
[M+Na]+ 194.07876 134.0
[M-H]- 170.08226 131.9
[M+NH4]+ 189.12336 147.2
[M+K]+ 210.05270 137.6
[M+H-H2O]+ 154.08680 124.5
[M+HCOO]- 216.08774 147.7
[M+CH3COO]- 230.10339 177.9
[M+Na-2H]- 192.06421 133.9
[M]+ 171.08899 124.1
[M]- 171.09009 124.1
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