CID 10125146

1-isothiocyanato-7-(methylthio)heptane

Structural Information

Molecular Formula
C9H17NS2
SMILES
CSCCCCCCCN=C=S
InChI
InChI=1S/C9H17NS2/c1-12-8-6-4-2-3-5-7-10-9-11/h2-8H2,1H3
InChIKey
LDIRGNDMTOGVRB-UHFFFAOYSA-N
Compound name
1-isothiocyanato-7-methylsulfanylheptane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

124
Patents

203.08025 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.08753 143.2
[M+Na]+ 226.06947 149.3
[M-H]- 202.07297 144.1
[M+NH4]+ 221.11407 163.3
[M+K]+ 242.04341 145.1
[M+H-H2O]+ 186.07751 136.9
[M+HCOO]- 248.07845 157.2
[M+CH3COO]- 262.09410 190.0
[M+Na-2H]- 224.05492 143.4
[M]+ 203.07970 147.7
[M]- 203.08080 147.7
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