CID 3056891

P-osellinic acid, 3,5-dichloro-

Structural Information

Molecular Formula
C8H6Cl2O4
SMILES
CC1=C(C(=C(C(=C1Cl)O)C(=O)O)O)Cl
InChI
InChI=1S/C8H6Cl2O4/c1-2-4(9)6(11)3(8(13)14)7(12)5(2)10/h11-12H,1H3,(H,13,14)
InChIKey
FFCAQFQHJFUVPZ-UHFFFAOYSA-N
Compound name
3,5-dichloro-2,6-dihydroxy-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

235.96431 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.971586 138.2
[M+Na]+ 258.953528 150.3
[M-H]- 234.957034 139.1
[M+NH4]+ 253.998133 156.4
[M+K]+ 274.927468 145.0
[M+H-H2O]+ 218.961570 136.5
[M+HCOO]- 280.962511 149.4
[M+CH3COO]- 294.978161 183.8
[M+Na-2H]- 256.938976 140.2
[M]+ 235.96376142 141.8
[M]- 235.96485858 141.8
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

patents stripe