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]+ 269.00338 155.9
[M+Na]+ 290.98532 165.6
[M-H]- 266.98882 162.3
[M+NH4]+ 286.02992 175.0
[M+K]+ 306.95926 160.5
[M+H-H2O]+ 250.99336 151.0
[M+HCOO]- 312.99430 170.5
[M+CH3COO]- 327.00995 189.2
[M+Na-2H]- 288.97077 156.2
[M]+ 267.99555 161.4
[M]- 267.99665 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.