CID 78435

4707-47-5

Structural Information

Molecular Formula
C10H12O4
SMILES
CC1=CC(=C(C(=C1C(=O)OC)O)C)O
InChI
InChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3
InChIKey
UUQHKWMIDYRWHH-UHFFFAOYSA-N
Compound name
methyl 2,4-dihydroxy-3,6-dimethylbenzoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

33
References

6747
Patents

196.07356 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.080836 138.4
[M+Na]+ 219.062778 148.2
[M-H]- 195.066284 140.7
[M+NH4]+ 214.107383 157.5
[M+K]+ 235.036718 146.5
[M+H-H2O]+ 179.070820 133.7
[M+HCOO]- 241.071761 159.8
[M+CH3COO]- 255.087411 181.6
[M+Na-2H]- 217.048226 141.3
[M]+ 196.07301142 141.0
[M]- 196.07410858 141.0
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