CID 43534530

2-(1-isothiocyanatoethyl)thiophene

Structural Information

Molecular Formula
C7H7NS2
SMILES
CC(C1=CC=CS1)N=C=S
InChI
InChI=1S/C7H7NS2/c1-6(8-5-9)7-3-2-4-10-7/h2-4,6H,1H3
InChIKey
FNULICTWRLOKEU-UHFFFAOYSA-N
Compound name
2-(1-isothiocyanatoethyl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

169.002 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.009276 133.8
[M+Na]+ 191.991218 142.8
[M-H]- 167.994724 139.2
[M+NH4]+ 187.035823 157.2
[M+K]+ 207.965158 139.4
[M+H-H2O]+ 151.999260 128.2
[M+HCOO]- 214.000201 150.2
[M+CH3COO]- 228.015851 180.1
[M+Na-2H]- 189.976666 134.4
[M]+ 169.00145142 135.9
[M]- 169.00254858 135.9
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