CID 4962505

[(2-isothiocyanatoethyl)sulfanyl]benzene

Structural Information

Molecular Formula
C9H9NS2
SMILES
C1=CC=C(C=C1)SCCN=C=S
InChI
InChI=1S/C9H9NS2/c11-8-10-6-7-12-9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKey
RXQJAAYHHRTWQT-UHFFFAOYSA-N
Compound name
2-isothiocyanatoethylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.01764 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.024916 137.3
[M+Na]+ 218.006858 145.4
[M-H]- 194.010364 142.1
[M+NH4]+ 213.051463 157.8
[M+K]+ 233.980798 140.5
[M+H-H2O]+ 178.014900 131.0
[M+HCOO]- 240.015841 153.5
[M+CH3COO]- 254.031491 185.2
[M+Na-2H]- 215.992306 140.5
[M]+ 195.01709142 139.7
[M]- 195.01818858 139.7
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.