CID 10171359

1-isothiocyanato-8-(methylthio)octane

Structural Information

Molecular Formula
C10H19NS2
SMILES
CSCCCCCCCCN=C=S
InChI
InChI=1S/C10H19NS2/c1-13-9-7-5-3-2-4-6-8-11-10-12/h2-9H2,1H3
InChIKey
BFBMDZOSZQDEKW-UHFFFAOYSA-N
Compound name
1-isothiocyanato-8-methylsulfanyloctane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

92
Patents

217.09589 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.10317 147.3
[M+Na]+ 240.08511 153.0
[M-H]- 216.08861 148.1
[M+NH4]+ 235.12971 166.9
[M+K]+ 256.05905 148.6
[M+H-H2O]+ 200.09315 140.8
[M+HCOO]- 262.09409 161.0
[M+CH3COO]- 276.10974 193.0
[M+Na-2H]- 238.07056 147.1
[M]+ 217.09534 152.2
[M]- 217.09644 152.2
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