CID 36194

Brn 3007450

Structural Information

Molecular Formula
C24H27NO2
SMILES
C1C2CC3CC1CC(C2)(C3)CC4=CC=C(C=C4)NC5=CC=CC=C5C(=O)O
InChI
InChI=1S/C24H27NO2/c26-23(27)21-3-1-2-4-22(21)25-20-7-5-16(6-8-20)12-24-13-17-9-18(14-24)11-19(10-17)15-24/h1-8,17-19,25H,9-15H2,(H,26,27)
InChIKey
GJNCOISNSMDECK-UHFFFAOYSA-N
Compound name
2-[4-(1-adamantylmethyl)anilino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.2042 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.21148 181.6
[M+Na]+ 384.19342 181.3
[M-H]- 360.19692 180.8
[M+NH4]+ 379.23802 199.1
[M+K]+ 400.16736 175.6
[M+H-H2O]+ 344.20146 171.2
[M+HCOO]- 406.20240 186.5
[M+CH3COO]- 420.21805 187.0
[M+Na-2H]- 382.17887 189.5
[M]+ 361.20365 179.5
[M]- 361.20475 179.5
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.