CID 293008

Nsc159287

Structural Information

Molecular Formula
C16H12O5
SMILES
CC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O)C(=O)O
InChI
InChI=1S/C16H12O5/c1-9-6-7-10(8-13(9)16(20)21)14(17)11-4-2-3-5-12(11)15(18)19/h2-8H,1H3,(H,18,19)(H,20,21)
InChIKey
OJQYHAAWIDAJLB-UHFFFAOYSA-N
Compound name
5-(2-carboxybenzoyl)-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.06848 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.07576 160.4
[M+Na]+ 307.05770 167.5
[M-H]- 283.06120 165.0
[M+NH4]+ 302.10230 174.3
[M+K]+ 323.03164 164.5
[M+H-H2O]+ 267.06574 153.4
[M+HCOO]- 329.06668 179.7
[M+CH3COO]- 343.08233 197.5
[M+Na-2H]- 305.04315 161.0
[M]+ 284.06793 160.9
[M]- 284.06903 160.9
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.