CID 69403

Propyl isothiocyanate

Structural Information

Molecular Formula
C4H7NS
SMILES
CCCN=C=S
InChI
InChI=1S/C4H7NS/c1-2-3-5-4-6/h2-3H2,1H3
InChIKey
KKASGUHLXWAKEZ-UHFFFAOYSA-N
Compound name
1-isothiocyanatopropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2147
Patents

101.02992 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 102.037196 116.5
[M+Na]+ 124.019138 124.8
[M-H]- 100.022644 118.8
[M+NH4]+ 119.063743 140.8
[M+K]+ 139.993078 123.8
[M+H-H2O]+ 84.027180 111.7
[M+HCOO]- 146.028121 138.2
[M+CH3COO]- 160.043771 170.1
[M+Na-2H]- 122.004586 121.7
[M]+ 101.02937142 118.7
[M]- 101.03046858 118.7
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