CID 9837367

129244-98-0

Structural Information

Molecular Formula
C9H17NOS2
SMILES
CS(=O)CCCCCCCN=C=S
InChI
InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3
InChIKey
OGYHCBGORZWBPH-UHFFFAOYSA-N
Compound name
1-isothiocyanato-7-methylsulfinylheptane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

110
Patents

219.07515 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.08243 147.4
[M+Na]+ 242.06437 153.2
[M-H]- 218.06787 148.3
[M+NH4]+ 237.10897 166.7
[M+K]+ 258.03831 149.2
[M+H-H2O]+ 202.07241 140.9
[M+HCOO]- 264.07335 160.7
[M+CH3COO]- 278.08900 191.8
[M+Na-2H]- 240.04982 146.6
[M]+ 219.07460 152.0
[M]- 219.07570 152.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.