CID 284509

79208-53-0

Structural Information

Molecular Formula
C16H14S2
SMILES
C1=CC=C(C=C1)CSC#CSCC2=CC=CC=C2
InChI
InChI=1S/C16H14S2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10H,13-14H2
InChIKey
OPNRNXVGEVXHPQ-UHFFFAOYSA-N
Compound name
2-benzylsulfanylethynylsulfanylmethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

292
Patents

270.05368 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.06096 167.4
[M+Na]+ 293.04290 178.1
[M-H]- 269.04640 172.4
[M+NH4]+ 288.08750 183.0
[M+K]+ 309.01684 169.8
[M+H-H2O]+ 253.05094 155.1
[M+HCOO]- 315.05188 175.9
[M+CH3COO]- 329.06753 177.2
[M+Na-2H]- 291.02835 168.0
[M]+ 270.05313 164.2
[M]- 270.05423 164.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe