CID 69816

Allyl thiocyanate

Structural Information

Molecular Formula
C4H5NS
SMILES
C=CCSC#N
InChI
InChI=1S/C4H5NS/c1-2-3-6-4-5/h2H,1,3H2
InChIKey
IFVYHJRLWCUVBB-UHFFFAOYSA-N
Compound name
prop-2-enyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

866
Patents

99.01427 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.02155 118.2
[M+Na]+ 122.00349 128.7
[M-H]- 98.006994 120.4
[M+NH4]+ 117.04809 140.1
[M+K]+ 137.97743 127.8
[M+H-H2O]+ 82.011530 107.7
[M+HCOO]- 144.01247 134.3
[M+CH3COO]- 158.02812 179.4
[M+Na-2H]- 119.98894 122.9
[M]+ 99.013721 115.4
[M]- 99.014819 115.4
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