CID 6447740

2-(2-(3-methoxy-4-(2-propenyloxy)phenyl)ethenyl)-4-thiazolecarboxylic acid

Structural Information

Molecular Formula
C16H15NO4S
SMILES
COC1=C(C=CC(=C1)/C=C/C2=NC(=CS2)C(=O)O)OCC=C
InChI
InChI=1S/C16H15NO4S/c1-3-8-21-13-6-4-11(9-14(13)20-2)5-7-15-17-12(10-22-15)16(18)19/h3-7,9-10H,1,8H2,2H3,(H,18,19)/b7-5+
InChIKey
BOCWELTWPFMQEX-FNORWQNLSA-N
Compound name
2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.07217 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.07945 172.7
[M+Na]+ 340.06139 181.1
[M-H]- 316.06489 177.4
[M+NH4]+ 335.10599 187.6
[M+K]+ 356.03533 176.1
[M+H-H2O]+ 300.06943 165.5
[M+HCOO]- 362.07037 189.8
[M+CH3COO]- 376.08602 201.1
[M+Na-2H]- 338.04684 170.9
[M]+ 317.07162 178.4
[M]- 317.07272 178.4
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.