CID 43736021

4-{[1-(2,5-dimethylphenyl)ethyl]amino}-3-methylbenzoic acid

Structural Information

Molecular Formula
C18H21NO2
SMILES
CC1=CC(=C(C=C1)C)C(C)NC2=C(C=C(C=C2)C(=O)O)C
InChI
InChI=1S/C18H21NO2/c1-11-5-6-12(2)16(9-11)14(4)19-17-8-7-15(18(20)21)10-13(17)3/h5-10,14,19H,1-4H3,(H,20,21)
InChIKey
QRRAMXGTVIWMAF-UHFFFAOYSA-N
Compound name
4-[1-(2,5-dimethylphenyl)ethylamino]-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.15723 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.16451 168.7
[M+Na]+ 306.14645 181.9
[M+NH4]+ 301.19105 176.2
[M+K]+ 322.12039 175.3
[M-H]- 282.14995 173.0
[M+Na-2H]- 304.13190 175.8
[M]+ 283.15668 171.8
[M]- 283.15778 171.8
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.