CID 2772283

1-isopropoxy-3-isothiocyanatopropane

Structural Information

Molecular Formula
C7H13NOS
SMILES
CC(C)OCCCN=C=S
InChI
InChI=1S/C7H13NOS/c1-7(2)9-5-3-4-8-6-10/h7H,3-5H2,1-2H3
InChIKey
UKKBSXMJKOPODB-UHFFFAOYSA-N
Compound name
1-isothiocyanato-3-propan-2-yloxypropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

159.0718 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.07908 136.3
[M+Na]+ 182.06102 145.5
[M+NH4]+ 177.10562 144.4
[M+K]+ 198.03496 137.5
[M-H]- 158.06452 136.6
[M+Na-2H]- 180.04647 139.3
[M]+ 159.07125 137.9
[M]- 159.07235 137.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.