CID 2772283

519169-03-0

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 134.2
[M+Na]+ 182.06102 140.9
[M-H]- 158.06452 135.9
[M+NH4]+ 177.10562 156.0
[M+K]+ 198.03496 139.8
[M+H-H2O]+ 142.06906 128.6
[M+HCOO]- 204.07000 154.1
[M+CH3COO]- 218.08565 181.9
[M+Na-2H]- 180.04647 136.7
[M]+ 159.07125 138.2
[M]- 159.07235 138.2
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.