CID 2778708

306935-98-8

Structural Information

Molecular Formula
C13H8ClF3O4S2
SMILES
COC(=O)C1=C(C(=C(S1)C(F)(F)F)C2=CC=CC=C2)S(=O)(=O)Cl
InChI
InChI=1S/C13H8ClF3O4S2/c1-21-12(18)9-10(23(14,19)20)8(7-5-3-2-4-6-7)11(22-9)13(15,16)17/h2-6H,1H3
InChIKey
QTEYQFWTRAYGTC-UHFFFAOYSA-N
Compound name
methyl 3-chlorosulfonyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

383.95047 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.95775 185.1
[M+Na]+ 406.93969 192.6
[M+NH4]+ 401.98429 189.3
[M+K]+ 422.91363 186.6
[M-H]- 382.94319 181.6
[M+Na-2H]- 404.92514 187.0
[M]+ 383.94992 185.9
[M]- 383.95102 185.9
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

patents stripe