CID 9794659

75272-81-0

Structural Information

Molecular Formula
C10H19NOS2
SMILES
CS(=O)CCCCCCCCN=C=S
InChI
InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3
InChIKey
BCRXKWOQVFKZAG-UHFFFAOYSA-N
Compound name
1-isothiocyanato-8-methylsulfinyloctane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

195
Patents

233.0908 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.09808 151.6
[M+Na]+ 256.08002 157.0
[M-H]- 232.08352 152.2
[M+NH4]+ 251.12462 170.3
[M+K]+ 272.05396 152.7
[M+H-H2O]+ 216.08806 144.9
[M+HCOO]- 278.08900 164.6
[M+CH3COO]- 292.10465 194.7
[M+Na-2H]- 254.06547 150.4
[M]+ 233.09025 156.5
[M]- 233.09135 156.5
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