CID 385639

Nsc676986

Structural Information

Molecular Formula
C19H20O4
SMILES
CC1=CC(=CC=C1)CC(CC2=C(C=CC=C2C(=O)O)C)C(=O)O
InChI
InChI=1S/C19H20O4/c1-12-5-3-7-14(9-12)10-15(18(20)21)11-17-13(2)6-4-8-16(17)19(22)23/h3-9,15H,10-11H2,1-2H3,(H,20,21)(H,22,23)
InChIKey
ICZRJOLIWLCKTE-UHFFFAOYSA-N
Compound name
2-[2-carboxy-3-(3-methylphenyl)propyl]-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.13617 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.14345 172.8
[M+Na]+ 335.12539 178.5
[M-H]- 311.12889 176.8
[M+NH4]+ 330.16999 185.8
[M+K]+ 351.09933 174.7
[M+H-H2O]+ 295.13343 165.4
[M+HCOO]- 357.13437 190.6
[M+CH3COO]- 371.15002 204.9
[M+Na-2H]- 333.11084 171.6
[M]+ 312.13562 173.6
[M]- 312.13672 173.6
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.