CID 5859711

331460-92-5

Structural Information

Molecular Formula
C22H17ClO4S
SMILES
CC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H17ClO4S/c1-16-2-7-18(8-3-16)22(24)15-6-17-4-11-20(12-5-17)27-28(25,26)21-13-9-19(23)10-14-21/h2-15H,1H3/b15-6+
InChIKey
SLDWCVFIMKUVKF-GIDUJCDVSA-N
Compound name
[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.05362 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.06090 194.7
[M+Na]+ 435.04284 203.3
[M-H]- 411.04634 204.7
[M+NH4]+ 430.08744 206.1
[M+K]+ 451.01678 196.1
[M+H-H2O]+ 395.05088 186.5
[M+HCOO]- 457.05182 207.1
[M+CH3COO]- 471.06747 218.3
[M+Na-2H]- 433.02829 195.9
[M]+ 412.05307 201.2
[M]- 412.05417 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.