CID 3157319

1-azepanylacetic acid

Structural Information

Molecular Formula
C8H15NO2
SMILES
C1CCCN(CC1)CC(=O)O
InChI
InChI=1S/C8H15NO2/c10-8(11)7-9-5-3-1-2-4-6-9/h1-7H2,(H,10,11)
InChIKey
VVKHVWUCJZPGJH-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

157.11028 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.117556 129.4
[M+Na]+ 180.099498 131.8
[M-H]- 156.103004 130.4
[M+NH4]+ 175.144103 146.5
[M+K]+ 196.073438 135.3
[M+H-H2O]+ 140.107540 123.3
[M+HCOO]- 202.108481 146.2
[M+CH3COO]- 216.124131 175.7
[M+Na-2H]- 178.084946 133.4
[M]+ 157.10973142 121.9
[M]- 157.11082858 121.9
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