CID 2787980

100392-00-5

Structural Information

Molecular Formula
C12H15NO4S
SMILES
CCOC1=C(C=CC(=C1)C2NC(CS2)C(=O)O)O
InChI
InChI=1S/C12H15NO4S/c1-2-17-10-5-7(3-4-9(10)14)11-13-8(6-18-11)12(15)16/h3-5,8,11,13-14H,2,6H2,1H3,(H,15,16)
InChIKey
PRFUSBXPZKOGMR-UHFFFAOYSA-N
Compound name
2-(3-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.07217 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.07945 159.1
[M+Na]+ 292.06139 165.6
[M-H]- 268.06489 160.7
[M+NH4]+ 287.10599 174.5
[M+K]+ 308.03533 161.4
[M+H-H2O]+ 252.06943 153.1
[M+HCOO]- 314.07037 171.2
[M+CH3COO]- 328.08602 187.4
[M+Na-2H]- 290.04684 156.7
[M]+ 269.07162 158.5
[M]- 269.07272 158.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.