CID 9837367

7-methylsulfinylheptyl isothiocyanate

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

108
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

literature stripe

Patent stripe

patents stripe