CID 43332589

3-{[(2-chlorophenyl)sulfanyl]methyl}-1-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C16H11ClO2S2
SMILES
C1=CC=C2C(=C1)C(=C(S2)C(=O)O)CSC3=CC=CC=C3Cl
InChI
InChI=1S/C16H11ClO2S2/c17-12-6-2-4-8-14(12)20-9-11-10-5-1-3-7-13(10)21-15(11)16(18)19/h1-8H,9H2,(H,18,19)
InChIKey
GGGGZWILAXKNOI-UHFFFAOYSA-N
Compound name
3-[(2-chlorophenyl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.9889 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.99618 170.7
[M+Na]+ 356.97812 182.3
[M-H]- 332.98162 178.1
[M+NH4]+ 352.02272 188.9
[M+K]+ 372.95206 174.5
[M+H-H2O]+ 316.98616 166.5
[M+HCOO]- 378.98710 179.8
[M+CH3COO]- 393.00275 182.8
[M+Na-2H]- 354.96357 171.2
[M]+ 333.98835 178.2
[M]- 333.98945 178.2
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.