CID 29587

2,3-dihydroxy-p-cumate

Structural Information

Molecular Formula
C10H12O4
SMILES
CC(C)C1=C(C(=C(C=C1)C(=O)O)O)O
InChI
InChI=1S/C10H12O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,11-12H,1-2H3,(H,13,14)
InChIKey
ZHDLAGPONFNQMZ-UHFFFAOYSA-N
Compound name
2,3-dihydroxy-4-propan-2-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

10
Patents

196.07356 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.08084 139.9
[M+Na]+ 219.06278 147.9
[M-H]- 195.06628 140.3
[M+NH4]+ 214.10738 157.7
[M+K]+ 235.03672 145.8
[M+H-H2O]+ 179.07082 135.1
[M+HCOO]- 241.07176 158.6
[M+CH3COO]- 255.08741 179.5
[M+Na-2H]- 217.04823 141.5
[M]+ 196.07301 139.5
[M]- 196.07411 139.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe