CID 10176309

2-(2-isothiocyanatoethyl)thiophene

Structural Information

Molecular Formula
C7H7NS2
SMILES
C1=CSC(=C1)CCN=C=S
InChI
InChI=1S/C7H7NS2/c9-6-8-4-3-7-2-1-5-10-7/h1-2,5H,3-4H2
InChIKey
FWEHLMFQLWSMTH-UHFFFAOYSA-N
Compound name
2-(2-isothiocyanatoethyl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

169.002 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.009276 132.9
[M+Na]+ 191.991218 142.3
[M-H]- 167.994724 138.2
[M+NH4]+ 187.035823 156.4
[M+K]+ 207.965158 138.5
[M+H-H2O]+ 151.999260 127.3
[M+HCOO]- 214.000201 150.5
[M+CH3COO]- 228.015851 179.4
[M+Na-2H]- 189.976666 134.5
[M]+ 169.00145142 135.6
[M]- 169.00254858 135.6
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