CID 143346

56312-14-2

Structural Information

Molecular Formula
C10H16N2S2
SMILES
C(CCCCN=C=S)CCCN=C=S
InChI
InChI=1S/C10H16N2S2/c13-9-11-7-5-3-1-2-4-6-8-12-10-14/h1-8H2
InChIKey
LVGANCPXXODGKA-UHFFFAOYSA-N
Compound name
1,8-diisothiocyanatooctane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
Patents

228.07549 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.08277 149.6
[M+Na]+ 251.06471 155.4
[M-H]- 227.06821 151.5
[M+NH4]+ 246.10931 168.9
[M+K]+ 267.03865 150.3
[M+H-H2O]+ 211.07275 142.3
[M+HCOO]- 273.07369 165.8
[M+CH3COO]- 287.08934 197.8
[M+Na-2H]- 249.05016 150.2
[M]+ 228.07494 153.9
[M]- 228.07604 153.9
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