CID 439435

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

Structural Information

Molecular Formula
C9H10O5
SMILES
C1=CC(=C(C=C1CC(C(=O)O)O)O)O
InChI
InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)
InChIKey
PAFLSMZLRSPALU-UHFFFAOYSA-N
Compound name
3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

297
References

3123
Patents

198.05283 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.06011 139.6
[M+Na]+ 221.04205 146.5
[M-H]- 197.04555 138.3
[M+NH4]+ 216.08665 156.0
[M+K]+ 237.01599 144.2
[M+H-H2O]+ 181.05009 134.5
[M+HCOO]- 243.05103 157.3
[M+CH3COO]- 257.06668 175.1
[M+Na-2H]- 219.02750 141.9
[M]+ 198.05228 138.0
[M]- 198.05338 138.0
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