CID 728757

4-(azepan-1-yl)benzoic acid

Structural Information

Molecular Formula
C13H17NO2
SMILES
C1CCCN(CC1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C13H17NO2/c15-13(16)11-5-7-12(8-6-11)14-9-3-1-2-4-10-14/h5-8H,1-4,9-10H2,(H,15,16)
InChIKey
SBOQUUYPWQTHCF-UHFFFAOYSA-N
Compound name
4-(azepan-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

219.12593 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.13321 146.6
[M+Na]+ 242.11515 149.4
[M-H]- 218.11865 150.7
[M+NH4]+ 237.15975 161.3
[M+K]+ 258.08909 151.2
[M+H-H2O]+ 202.12319 139.7
[M+HCOO]- 264.12413 163.3
[M+CH3COO]- 278.13978 186.8
[M+Na-2H]- 240.10060 149.7
[M]+ 219.12538 138.8
[M]- 219.12648 138.8
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