CID 2778708

Methyl 3-(chlorosulphonyl)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate

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 176.7
[M+Na]+ 406.93969 187.6
[M-H]- 382.94319 180.6
[M+NH4]+ 401.98429 192.0
[M+K]+ 422.91363 181.4
[M+H-H2O]+ 366.94773 169.7
[M+HCOO]- 428.94867 181.4
[M+CH3COO]- 442.96432 208.2
[M+Na-2H]- 404.92514 175.8
[M]+ 383.94992 181.3
[M]- 383.95102 181.3
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