CID 19881764

3,5-dimethylorsellinate

Structural Information

Molecular Formula
C10H12O4
SMILES
CC1=C(C(=C(C(=C1C(=O)O)O)C)O)C
InChI
InChI=1S/C10H12O4/c1-4-5(2)8(11)6(3)9(12)7(4)10(13)14/h11-12H,1-3H3,(H,13,14)
InChIKey
NZGSNQJCTOMELT-UHFFFAOYSA-N
Compound name
2,4-dihydroxy-3,5,6-trimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

1562
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 138.4
[M+Na]+ 219.06278 148.5
[M-H]- 195.06628 139.5
[M+NH4]+ 214.10738 156.8
[M+K]+ 235.03672 146.0
[M+H-H2O]+ 179.07082 134.1
[M+HCOO]- 241.07176 158.1
[M+CH3COO]- 255.08741 181.2
[M+Na-2H]- 217.04823 140.0
[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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.