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

14
Patents

202.00328 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.010556 134.6
[M+Na]+ 224.992498 145.5
[M-H]- 200.996004 135.7
[M+NH4]+ 220.037103 153.5
[M+K]+ 240.966438 141.4
[M+H-H2O]+ 185.000540 131.5
[M+HCOO]- 247.001481 150.7
[M+CH3COO]- 261.017131 177.7
[M+Na-2H]- 222.977946 137.7
[M]+ 202.00273142 136.7
[M]- 202.00382858 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