CID 6477018

Nsc400333

Structural Information

Molecular Formula
C28H22OS2
SMILES
C/C(=C/C(=O)C1=CC=C(C=C1)SC2=CC=CC=C2)/C3=CC=C(C=C3)SC4=CC=CC=C4
InChI
InChI=1S/C28H22OS2/c1-21(22-12-16-26(17-13-22)30-24-8-4-2-5-9-24)20-28(29)23-14-18-27(19-15-23)31-25-10-6-3-7-11-25/h2-20H,1H3/b21-20-
InChIKey
QBNDLZPWGPIVIC-MRCUWXFGSA-N
Compound name
(Z)-1,3-bis(4-phenylsulfanylphenyl)but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.1112 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.11848 204.4
[M+Na]+ 461.10042 210.1
[M-H]- 437.10392 215.3
[M+NH4]+ 456.14502 213.5
[M+K]+ 477.07436 200.5
[M+H-H2O]+ 421.10846 194.5
[M+HCOO]- 483.10940 215.1
[M+CH3COO]- 497.12505 212.2
[M+Na-2H]- 459.08587 202.9
[M]+ 438.11065 205.3
[M]- 438.11175 205.3
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

No patent data available for this compound.