CID 487035

Methyl 2-[[2-[(2,2,2-trifluoroacetyl)amino]-3-thienyl]sulfonyl]benzoate

Structural Information

Molecular Formula
C14H10F3NO5S2
SMILES
COC(=O)C1=CC=CC=C1S(=O)(=O)C2=C(SC=C2)NC(=O)C(F)(F)F
InChI
InChI=1S/C14H10F3NO5S2/c1-23-12(19)8-4-2-3-5-9(8)25(21,22)10-6-7-24-11(10)18-13(20)14(15,16)17/h2-7H,1H3,(H,18,20)
InChIKey
VDIXFMXIFDKHJI-UHFFFAOYSA-N
Compound name
methyl 2-[2-[(2,2,2-trifluoroacetyl)amino]thiophen-3-yl]sulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.99524 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.00252 182.9
[M+Na]+ 415.98446 190.6
[M-H]- 391.98796 185.7
[M+NH4]+ 411.02906 195.8
[M+K]+ 431.95840 185.9
[M+H-H2O]+ 375.99250 174.2
[M+HCOO]- 437.99344 191.8
[M+CH3COO]- 452.00909 212.8
[M+Na-2H]- 413.96991 182.8
[M]+ 392.99469 184.6
[M]- 392.99579 184.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.