CID 36900

Brn 3011626

Structural Information

Molecular Formula
C24H27NO2
SMILES
CC1=C(C=C(C=C1)C23CC4CC(C2)CC(C4)C3)NC5=CC=CC=C5C(=O)O
InChI
InChI=1S/C24H27NO2/c1-15-6-7-19(24-12-16-8-17(13-24)10-18(9-16)14-24)11-22(15)25-21-5-3-2-4-20(21)23(26)27/h2-7,11,16-18,25H,8-10,12-14H2,1H3,(H,26,27)
InChIKey
DPIUMDQQCANRET-UHFFFAOYSA-N
Compound name
2-[5-(1-adamantyl)-2-methylanilino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.2042 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.211476 183.2
[M+Na]+ 384.193418 183.7
[M-H]- 360.196924 182.8
[M+NH4]+ 379.238023 201.0
[M+K]+ 400.167358 178.2
[M+H-H2O]+ 344.201460 173.0
[M+HCOO]- 406.202401 188.0
[M+CH3COO]- 420.218051 188.9
[M+Na-2H]- 382.178866 190.3
[M]+ 361.20365142 181.5
[M]- 361.20474858 181.5
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.