CID 343890

1-methyl-4-phenylazepane-4-carboxylic acid

Structural Information

Molecular Formula
C14H19NO2
SMILES
CN1CCCC(CC1)(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C14H19NO2/c1-15-10-5-8-14(9-11-15,13(16)17)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,16,17)
InChIKey
RJTBKADDKPPZOZ-UHFFFAOYSA-N
Compound name
1-methyl-4-phenylazepane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

233.14159 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.148866 151.6
[M+Na]+ 256.130808 155.0
[M-H]- 232.134314 155.9
[M+NH4]+ 251.175413 167.7
[M+K]+ 272.104748 156.3
[M+H-H2O]+ 216.138850 144.8
[M+HCOO]- 278.139791 168.0
[M+CH3COO]- 292.155441 189.2
[M+Na-2H]- 254.116256 155.1
[M]+ 233.14104142 144.3
[M]- 233.14213858 144.3
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

patents stripe