CID 458237

2-(5-chloro-2,4-cresotyl)-3,5-dimethoxy-benzoic acid

Structural Information

Molecular Formula
C17H15ClO6
SMILES
CC1=CC(=C(C=C1Cl)C(=O)C2=C(C=C(C=C2OC)OC)C(=O)O)O
InChI
InChI=1S/C17H15ClO6/c1-8-4-13(19)10(7-12(8)18)16(20)15-11(17(21)22)5-9(23-2)6-14(15)24-3/h4-7,19H,1-3H3,(H,21,22)
InChIKey
FURGVEPYXNBPLT-UHFFFAOYSA-N
Compound name
2-(5-chloro-2-hydroxy-4-methylbenzoyl)-3,5-dimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.05573 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.06301 172.1
[M+Na]+ 373.04495 182.0
[M-H]- 349.04845 177.6
[M+NH4]+ 368.08955 185.3
[M+K]+ 389.01889 178.3
[M+H-H2O]+ 333.05299 166.2
[M+HCOO]- 395.05393 187.6
[M+CH3COO]- 409.06958 210.1
[M+Na-2H]- 371.03040 171.3
[M]+ 350.05518 179.4
[M]- 350.05628 179.4
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.