CID 70826

Isopropyl 3,4,5-trihydroxybenzoate

Structural Information

Molecular Formula
C10H12O5
SMILES
CC(C)OC(=O)C1=CC(=C(C(=C1)O)O)O
InChI
InChI=1S/C10H12O5/c1-5(2)15-10(14)6-3-7(11)9(13)8(12)4-6/h3-5,11-13H,1-2H3
InChIKey
TXGSOSAONMOPDL-UHFFFAOYSA-N
Compound name
propan-2-yl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

697
Patents

212.06847 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.075746 142.9
[M+Na]+ 235.057688 150.8
[M-H]- 211.061194 143.3
[M+NH4]+ 230.102293 160.0
[M+K]+ 251.031628 149.3
[M+H-H2O]+ 195.065730 137.8
[M+HCOO]- 257.066671 161.8
[M+CH3COO]- 271.082321 181.1
[M+Na-2H]- 233.043136 144.6
[M]+ 212.06792142 143.9
[M]- 212.06901858 143.9
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