CID 78380

2-(isothiocyanatomethyl)furan

Structural Information

Molecular Formula
C6H5NOS
SMILES
C1=COC(=C1)CN=C=S
InChI
InChI=1S/C6H5NOS/c9-5-7-4-6-2-1-3-8-6/h1-3H,4H2
InChIKey
ICXYINJACKJQQV-UHFFFAOYSA-N
Compound name
2-(isothiocyanatomethyl)furan
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

239
Patents

139.00919 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.016466 125.0
[M+Na]+ 161.998408 134.5
[M-H]- 138.001914 131.4
[M+NH4]+ 157.043013 148.3
[M+K]+ 177.972348 133.8
[M+H-H2O]+ 122.006450 119.8
[M+HCOO]- 184.007391 148.4
[M+CH3COO]- 198.023041 173.2
[M+Na-2H]- 159.983856 130.7
[M]+ 139.00864142 128.4
[M]- 139.00973858 128.4
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