CID 44234503

Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate

Structural Information

Molecular Formula
C12H16O5
SMILES
CC(C)OC(=O)C(CC1=CC(=C(C=C1)O)O)O
InChI
InChI=1S/C12H16O5/c1-7(2)17-12(16)11(15)6-8-3-4-9(13)10(14)5-8/h3-5,7,11,13-15H,6H2,1-2H3
InChIKey
ZYFWDUKUSGLMGL-UHFFFAOYSA-N
Compound name
propan-2-yl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

46
Patents

240.09978 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.10706 152.8
[M+Na]+ 263.08900 158.7
[M-H]- 239.09250 152.5
[M+NH4]+ 258.13360 168.3
[M+K]+ 279.06294 157.3
[M+H-H2O]+ 223.09704 147.2
[M+HCOO]- 285.09798 170.1
[M+CH3COO]- 299.11363 186.8
[M+Na-2H]- 261.07445 152.8
[M]+ 240.09923 153.5
[M]- 240.10033 153.5
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