CID 366554

4-phenylazepane-4-carboxylic acid

Structural Information

Molecular Formula
C13H17NO2
SMILES
C1CC(CCNC1)(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C13H17NO2/c15-12(16)13(7-4-9-14-10-8-13)11-5-2-1-3-6-11/h1-3,5-6,14H,4,7-10H2,(H,15,16)
InChIKey
NQSGPFNCELQCMD-UHFFFAOYSA-N
Compound name
4-phenylazepane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.12593 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.13321 149.1
[M+Na]+ 242.11515 151.5
[M-H]- 218.11865 151.8
[M+NH4]+ 237.15975 164.6
[M+K]+ 258.08909 152.1
[M+H-H2O]+ 202.12319 142.3
[M+HCOO]- 264.12413 164.3
[M+CH3COO]- 278.13978 183.0
[M+Na-2H]- 240.10060 153.1
[M]+ 219.12538 139.3
[M]- 219.12648 139.3
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

No patent data available for this compound.