CID 6992591

737000-95-2

Structural Information

Molecular Formula
C7H13NS
SMILES
CCCC[C@@H](C)N=C=S
InChI
InChI=1S/C7H13NS/c1-3-4-5-7(2)8-6-9/h7H,3-5H2,1-2H3/t7-/m1/s1
InChIKey
GCZWLZBNDSJSQF-SSDOTTSWSA-N
Compound name
(2R)-2-isothiocyanatohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

143.07687 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.084146 130.6
[M+Na]+ 166.066088 137.4
[M-H]- 142.069594 132.4
[M+NH4]+ 161.110693 153.2
[M+K]+ 182.040028 136.0
[M+H-H2O]+ 126.074130 125.3
[M+HCOO]- 188.075071 150.3
[M+CH3COO]- 202.090721 179.9
[M+Na-2H]- 164.051536 133.1
[M]+ 143.07632142 133.3
[M]- 143.07741858 133.3
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.