CID 16653

Molinate

Structural Information

Molecular Formula
C9H17NOS
SMILES
CCSC(=O)N1CCCCCC1
InChI
InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3
InChIKey
DEDOPGXGGQYYMW-UHFFFAOYSA-N
Compound name
S-ethyl azepane-1-carbothioate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

159
References

33854
Patents

187.10309 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.110366 138.5
[M+Na]+ 210.092308 140.7
[M-H]- 186.095814 140.7
[M+NH4]+ 205.136913 155.7
[M+K]+ 226.066248 143.7
[M+H-H2O]+ 170.100350 132.1
[M+HCOO]- 232.101291 151.0
[M+CH3COO]- 246.116941 181.5
[M+Na-2H]- 208.077756 138.8
[M]+ 187.10254142 133.4
[M]- 187.10363858 133.4
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