CID 12348172

3-isothiocyanatothiophene

Structural Information

Molecular Formula
C5H3NS2
SMILES
C1=CSC=C1N=C=S
InChI
InChI=1S/C5H3NS2/c7-4-6-5-1-2-8-3-5/h1-3H
InChIKey
LOATUYXBISJSMP-UHFFFAOYSA-N
Compound name
3-isothiocyanatothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

140.97069 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.97797 124.3
[M+Na]+ 163.95991 134.6
[M-H]- 139.96341 130.0
[M+NH4]+ 159.00451 148.9
[M+K]+ 179.93385 131.3
[M+H-H2O]+ 123.96795 119.1
[M+HCOO]- 185.96889 142.5
[M+CH3COO]- 199.98454 173.5
[M+Na-2H]- 161.94536 126.8
[M]+ 140.97014 126.4
[M]- 140.97124 126.4
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