CID 4644184

2-(isothiocyanatomethyl)thiophene

Structural Information

Molecular Formula
C6H5NS2
SMILES
C1=CSC(=C1)CN=C=S
InChI
InChI=1S/C6H5NS2/c8-5-7-4-6-2-1-3-9-6/h1-3H,4H2
InChIKey
OKJOHEAQGOKDDQ-UHFFFAOYSA-N
Compound name
2-(isothiocyanatomethyl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

154.98634 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.99362 128.6
[M+Na]+ 177.97556 138.4
[M-H]- 153.97906 134.1
[M+NH4]+ 173.02016 152.6
[M+K]+ 193.94950 134.9
[M+H-H2O]+ 137.98360 123.2
[M+HCOO]- 199.98454 146.5
[M+CH3COO]- 214.00019 176.4
[M+Na-2H]- 175.96101 130.7
[M]+ 154.98579 131.0
[M]- 154.98689 131.0
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