CID 6019151

331460-91-4

Structural Information

Molecular Formula
C19H13ClO4S2
SMILES
C1=CSC(=C1)/C=C/C(=O)C2=CC=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H13ClO4S2/c20-15-5-10-18(11-6-15)26(22,23)24-16-7-3-14(4-8-16)19(21)12-9-17-2-1-13-25-17/h1-13H/b12-9+
InChIKey
MNYBODJFHXUZJZ-FMIVXFBMSA-N
Compound name
[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] 4-chlorobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.9944 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.00168 194.2
[M+Na]+ 426.98362 203.6
[M-H]- 402.98712 204.5
[M+NH4]+ 422.02822 208.2
[M+K]+ 442.95756 196.1
[M+H-H2O]+ 386.99166 188.1
[M+HCOO]- 448.99260 203.4
[M+CH3COO]- 463.00825 212.1
[M+Na-2H]- 424.96907 193.5
[M]+ 403.99385 201.2
[M]- 403.99495 201.2
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.