CID 122842

Benzyl trisulfide

Structural Information

Molecular Formula

C₁₄H₁₄S₃

SMILES

C1=CC=C(C=C1)CSSSCC2=CC=CC=C2

InChI

InChI=1S/C14H14S3/c1-3-7-13(8-4-1)11-15-17-16-12-14-9-5-2-6-10-14/h1-10H,11-12H2

InChIKey

UXDMWYANCHMSJX-UHFFFAOYSA-N

Compound name

(benzyltrisulfanyl)methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 26
References: 340
Patents: 278.02576 Da
Monoisotopic Mass: 4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	279.03304	155.0
[M+Na]+	301.01498	162.9
[M-H]-	277.01848	160.3
[M+NH4]+	296.05958	171.5
[M+K]+	316.98892	154.6
[M+H-H2O]+	261.02302	148.3
[M+HCOO]-	323.02396	163.1
[M+CH3COO]-	337.03961	165.7
[M+Na-2H]-	299.00043	156.7
[M]+	278.02521	156.4
[M]-	278.02631	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe