CID 75263

Isopropyl isothiocyanate

Structural Information

Molecular Formula
C4H7NS
SMILES
CC(C)N=C=S
InChI
InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3
InChIKey
VHBFEIBMZHEWSX-UHFFFAOYSA-N
Compound name
2-isothiocyanatopropane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

10
References

1736
Patents

101.02992 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 102.037196 117.1
[M+Na]+ 124.019138 125.1
[M-H]- 100.022644 119.5
[M+NH4]+ 119.063743 141.3
[M+K]+ 139.993078 124.5
[M+H-H2O]+ 84.027180 112.3
[M+HCOO]- 146.028121 137.7
[M+CH3COO]- 160.043771 170.8
[M+Na-2H]- 122.004586 121.1
[M]+ 101.02937142 118.6
[M]- 101.03046858 118.6
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