CID 343890

Nsc400466

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]+ 234.14887 151.6
[M+Na]+ 256.13081 155.0
[M-H]- 232.13431 155.9
[M+NH4]+ 251.17541 167.7
[M+K]+ 272.10475 156.3
[M+H-H2O]+ 216.13885 144.8
[M+HCOO]- 278.13979 168.0
[M+CH3COO]- 292.15544 189.2
[M+Na-2H]- 254.11626 155.1
[M]+ 233.14104 144.3
[M]- 233.14214 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