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]+ 144.08415 130.6
[M+Na]+ 166.06609 137.4
[M-H]- 142.06959 132.4
[M+NH4]+ 161.11069 153.2
[M+K]+ 182.04003 136.0
[M+H-H2O]+ 126.07413 125.3
[M+HCOO]- 188.07507 150.3
[M+CH3COO]- 202.09072 179.9
[M+Na-2H]- 164.05154 133.1
[M]+ 143.07632 133.3
[M]- 143.07742 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.