CID 21563790

3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid

Structural Information

Molecular Formula
C10H12O4
SMILES
CC(CC1=CC(=C(C=C1)O)O)C(=O)O
InChI
InChI=1S/C10H12O4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4H2,1H3,(H,13,14)
InChIKey
GIIOASILGOFVPI-UHFFFAOYSA-N
Compound name
3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

100
Patents

196.07356 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.080836 140.7
[M+Na]+ 219.062778 147.8
[M-H]- 195.066284 140.8
[M+NH4]+ 214.107383 158.2
[M+K]+ 235.036718 145.6
[M+H-H2O]+ 179.070820 135.7
[M+HCOO]- 241.071761 159.5
[M+CH3COO]- 255.087411 178.2
[M+Na-2H]- 217.048226 143.0
[M]+ 196.07301142 140.0
[M]- 196.07410858 140.0
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