CID 3056890

P-osellinic acid, 3-chloro-

Structural Information

Molecular Formula
C8H7ClO4
SMILES
CC1=CC(=C(C(=C1Cl)O)C(=O)O)O
InChI
InChI=1S/C8H7ClO4/c1-3-2-4(10)5(8(12)13)7(11)6(3)9/h2,10-11H,1H3,(H,12,13)
InChIKey
HDYBXCNOZUWZRU-UHFFFAOYSA-N
Compound name
3-chloro-2,6-dihydroxy-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

202.00328 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.01056 134.6
[M+Na]+ 224.99250 145.5
[M-H]- 200.99600 135.7
[M+NH4]+ 220.03710 153.5
[M+K]+ 240.96644 141.4
[M+H-H2O]+ 185.00054 131.5
[M+HCOO]- 247.00148 150.7
[M+CH3COO]- 261.01713 177.7
[M+Na-2H]- 222.97795 137.7
[M]+ 202.00273 136.7
[M]- 202.00383 136.7
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