CID 519452

4-methylpentyl isothiocyanate

Structural Information

Molecular Formula
C7H13NS
SMILES
CC(C)CCCN=C=S
InChI
InChI=1S/C7H13NS/c1-7(2)4-3-5-8-6-9/h7H,3-5H2,1-2H3
InChIKey
CZWUENKYXFGDIG-UHFFFAOYSA-N
Compound name
1-isothiocyanato-4-methylpentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

42
Patents

143.07687 Da
Monoisotopic Mass

3.7
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

literature stripe

Patent stripe

patents stripe