CID 4048974

1,1,3-tris(phenylthio)-1-propene

Structural Information

Molecular Formula
C21H18S3
SMILES
C1=CC=C(C=C1)SCC=C(SC2=CC=CC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C21H18S3/c1-4-10-18(11-5-1)22-17-16-21(23-19-12-6-2-7-13-19)24-20-14-8-3-9-15-20/h1-16H,17H2
InChIKey
XBMCYJDHTDKVJI-UHFFFAOYSA-N
Compound name
1,3-bis(phenylsulfanyl)prop-1-enylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

366.05707 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.06435 179.6
[M+Na]+ 389.04629 186.2
[M-H]- 365.04979 187.0
[M+NH4]+ 384.09089 192.2
[M+K]+ 405.02023 175.9
[M+H-H2O]+ 349.05433 171.8
[M+HCOO]- 411.05527 186.5
[M+CH3COO]- 425.07092 188.3
[M+Na-2H]- 387.03174 180.3
[M]+ 366.05652 179.6
[M]- 366.05762 179.6
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

patents stripe