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]+ 196.02492 137.3
[M+Na]+ 218.00686 145.4
[M-H]- 194.01036 142.1
[M+NH4]+ 213.05146 157.8
[M+K]+ 233.98080 140.5
[M+H-H2O]+ 178.01490 131.0
[M+HCOO]- 240.01584 153.5
[M+CH3COO]- 254.03149 185.2
[M+Na-2H]- 215.99231 140.5
[M]+ 195.01709 139.7
[M]- 195.01819 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.