CID 6027644

331460-95-8

Structural Information

Molecular Formula
C21H14Cl2O4S
SMILES
C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)Cl)OS(=O)(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H14Cl2O4S/c22-17-6-4-16(5-7-17)21(24)14-3-15-1-10-19(11-2-15)27-28(25,26)20-12-8-18(23)9-13-20/h1-14H/b14-3+
InChIKey
RZVWOBYKWHSBLJ-LZWSPWQCSA-N
Compound name
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.999 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.00628 195.0
[M+Na]+ 454.98822 204.4
[M-H]- 430.99172 204.7
[M+NH4]+ 450.03282 206.3
[M+K]+ 470.96216 196.6
[M+H-H2O]+ 414.99626 187.8
[M+HCOO]- 476.99720 202.9
[M+CH3COO]- 491.01285 219.3
[M+Na-2H]- 452.97367 196.1
[M]+ 431.99845 202.6
[M]- 431.99955 202.6
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.