CID 349265

Benzoic acid, 2,4,6-trihydroxy-3-methyl-

Structural Information

Molecular Formula
C8H8O5
SMILES
CC1=C(C(=C(C=C1O)O)C(=O)O)O
InChI
InChI=1S/C8H8O5/c1-3-4(9)2-5(10)6(7(3)11)8(12)13/h2,9-11H,1H3,(H,12,13)
InChIKey
KUZMGSVKYDYRHJ-UHFFFAOYSA-N
Compound name
2,4,6-trihydroxy-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

184.03717 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.04445 133.8
[M+Na]+ 207.02639 143.2
[M-H]- 183.02989 133.4
[M+NH4]+ 202.07099 151.5
[M+K]+ 223.00033 140.8
[M+H-H2O]+ 167.03443 129.4
[M+HCOO]- 229.03537 152.8
[M+CH3COO]- 243.05102 173.8
[M+Na-2H]- 205.01184 136.5
[M]+ 184.03662 133.3
[M]- 184.03772 133.3
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