CID 7176378

886504-88-7

Structural Information

Molecular Formula
C9H7NO3S
SMILES
C1=COC(=C1)C2=NC(=CS2)CC(=O)O
InChI
InChI=1S/C9H7NO3S/c11-8(12)4-6-5-14-9(10-6)7-2-1-3-13-7/h1-3,5H,4H2,(H,11,12)
InChIKey
FLXJVBVLFGMUSJ-UHFFFAOYSA-N
Compound name
2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.01466 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.021936 141.7
[M+Na]+ 232.003878 152.5
[M-H]- 208.007384 148.3
[M+NH4]+ 227.048483 161.6
[M+K]+ 247.977818 151.1
[M+H-H2O]+ 192.011920 136.5
[M+HCOO]- 254.012861 162.1
[M+CH3COO]- 268.028511 178.1
[M+Na-2H]- 229.989326 143.5
[M]+ 209.01411142 147.2
[M]- 209.01520858 147.2
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.