CID 14206096

3-isothiocyanatopropan-1-ol

Structural Information

Molecular Formula
C4H7NOS
SMILES
C(CN=C=S)CO
InChI
InChI=1S/C4H7NOS/c6-3-1-2-5-4-7/h6H,1-3H2
InChIKey
HKKOVTXONDHGLP-UHFFFAOYSA-N
Compound name
3-isothiocyanatopropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

117.02483 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.032106 120.6
[M+Na]+ 140.014048 128.4
[M-H]- 116.017554 121.3
[M+NH4]+ 135.058653 143.4
[M+K]+ 155.987988 126.7
[M+H-H2O]+ 100.022090 115.8
[M+HCOO]- 162.023031 141.1
[M+CH3COO]- 176.038681 169.2
[M+Na-2H]- 137.999496 125.3
[M]+ 117.02428142 122.3
[M]- 117.02537858 122.3
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