CID 145867086

1-(1,2,5-dithiazepan-5-yl)-3-(methylsulfanyl)propan-1-one

Structural Information

Molecular Formula
C8H15NOS3
SMILES
CSCCC(=O)N1CCSSCC1
InChI
InChI=1S/C8H15NOS3/c1-11-5-2-8(10)9-3-6-12-13-7-4-9/h2-7H2,1H3
InChIKey
DVAMFIWFTSVHKI-UHFFFAOYSA-N
Compound name
1-(1,2,5-dithiazepan-5-yl)-3-methylsulfanylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.03157 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.03885 151.1
[M+Na]+ 260.02079 152.1
[M-H]- 236.02429 151.6
[M+NH4]+ 255.06539 165.3
[M+K]+ 275.99473 152.4
[M+H-H2O]+ 220.02883 144.0
[M+HCOO]- 282.02977 152.1
[M+CH3COO]- 296.04542 189.5
[M+Na-2H]- 258.00624 147.5
[M]+ 237.03102 145.3
[M]- 237.03212 145.3
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.