CID 5971

Allyl isothiocyanate

Structural Information

Molecular Formula
C4H5NS
SMILES
C=CCN=C=S
InChI
InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
InChIKey
ZOJBYZNEUISWFT-UHFFFAOYSA-N
Compound name
3-isothiocyanatoprop-1-ene
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

760
References

40097
Patents

99.01427 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.02155 115.3
[M+Na]+ 122.00349 123.9
[M-H]- 98.006994 117.6
[M+NH4]+ 117.04809 139.6
[M+K]+ 137.97743 122.3
[M+H-H2O]+ 82.011530 110.6
[M+HCOO]- 144.01247 137.2
[M+CH3COO]- 158.02812 169.1
[M+Na-2H]- 119.98894 120.5
[M]+ 99.013721 116.8
[M]- 99.014819 116.8
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

patents stripe