CID 66437330

1502574-31-3

Structural Information

Molecular Formula
C12H9ClO3S
SMILES
C1=CC(=CC=C1COC2=CSC(=C2)C(=O)O)Cl
InChI
InChI=1S/C12H9ClO3S/c13-9-3-1-8(2-4-9)6-16-10-5-11(12(14)15)17-7-10/h1-5,7H,6H2,(H,14,15)
InChIKey
BSZILINEFUSITC-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methoxy]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.9961 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.003376 155.9
[M+Na]+ 290.985318 165.6
[M-H]- 266.988824 162.3
[M+NH4]+ 286.029923 175.0
[M+K]+ 306.959258 160.5
[M+H-H2O]+ 250.993360 151.0
[M+HCOO]- 312.994301 170.5
[M+CH3COO]- 327.009951 189.2
[M+Na-2H]- 288.970766 156.2
[M]+ 267.99555142 161.4
[M]- 267.99664858 161.4
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.