CID 78120

Hexyl isothiocyanate

Structural Information

Molecular Formula
C7H13NS
SMILES
CCCCCCN=C=S
InChI
InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3
InChIKey
WXYAXKKXIGHXDS-UHFFFAOYSA-N
Compound name
1-isothiocyanatohexane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

646
Patents

143.07687 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.08415 129.9
[M+Na]+ 166.06609 137.0
[M-H]- 142.06959 131.6
[M+NH4]+ 161.11069 152.5
[M+K]+ 182.04003 135.2
[M+H-H2O]+ 126.07413 124.5
[M+HCOO]- 188.07507 150.7
[M+CH3COO]- 202.09072 179.2
[M+Na-2H]- 164.05154 133.6
[M]+ 143.07632 133.2
[M]- 143.07742 133.2
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