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

1617
Patents

196.07356 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.080836 138.4
[M+Na]+ 219.062778 148.5
[M-H]- 195.066284 139.5
[M+NH4]+ 214.107383 156.8
[M+K]+ 235.036718 146.0
[M+H-H2O]+ 179.070820 134.1
[M+HCOO]- 241.071761 158.1
[M+CH3COO]- 255.087411 181.2
[M+Na-2H]- 217.048226 140.0
[M]+ 196.07301142 139.5
[M]- 196.07410858 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