CID 2447448

2-[(2-furanylmethyl)thio]acetonitrile

Structural Information

Molecular Formula
C7H7NOS
SMILES
C1=COC(=C1)CSCC#N
InChI
InChI=1S/C7H7NOS/c8-3-5-10-6-7-2-1-4-9-7/h1-2,4H,5-6H2
InChIKey
RGJXYLWWNXJGNK-UHFFFAOYSA-N
Compound name
2-(furan-2-ylmethylsulfanyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

153.02484 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.03212 131.8
[M+Na]+ 176.01406 143.1
[M-H]- 152.01756 136.6
[M+NH4]+ 171.05866 152.2
[M+K]+ 191.98800 141.8
[M+H-H2O]+ 136.02210 120.1
[M+HCOO]- 198.02304 148.7
[M+CH3COO]- 212.03869 185.6
[M+Na-2H]- 173.99951 136.2
[M]+ 153.02429 130.8
[M]- 153.02539 130.8
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

No patent data available for this compound.