CID 116029

P-toluic acid, 2,6-diacetoxy-3,5-dichloro-

Structural Information

Molecular Formula
C12H10Cl2O6
SMILES
CC1=C(C(=C(C(=C1Cl)OC(=O)C)C(=O)O)OC(=O)C)Cl
InChI
InChI=1S/C12H10Cl2O6/c1-4-8(13)10(19-5(2)15)7(12(17)18)11(9(4)14)20-6(3)16/h1-3H3,(H,17,18)
InChIKey
YOFROOKXIBMQTF-UHFFFAOYSA-N
Compound name
2,6-diacetyloxy-3,5-dichloro-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.98544 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.99272 155.2
[M+Na]+ 342.97466 166.5
[M-H]- 318.97816 158.7
[M+NH4]+ 338.01926 171.4
[M+K]+ 358.94860 163.2
[M+H-H2O]+ 302.98270 152.5
[M+HCOO]- 364.98364 167.2
[M+CH3COO]- 378.99929 203.5
[M+Na-2H]- 340.96011 154.5
[M]+ 319.98489 164.4
[M]- 319.98599 164.4
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.