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]+ 170.00928 133.8
[M+Na]+ 191.99122 142.8
[M-H]- 167.99472 139.2
[M+NH4]+ 187.03582 157.2
[M+K]+ 207.96516 139.4
[M+H-H2O]+ 151.99926 128.2
[M+HCOO]- 214.00020 150.2
[M+CH3COO]- 228.01585 180.1
[M+Na-2H]- 189.97667 134.4
[M]+ 169.00145 135.9
[M]- 169.00255 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