CID 131434638

2-(1,5,3-dithiazepan-3-yl)propanoic acid

Structural Information

Molecular Formula
C7H13NO2S2
SMILES
CC(C(=O)O)N1CSCCSC1
InChI
InChI=1S/C7H13NO2S2/c1-6(7(9)10)8-4-11-2-3-12-5-8/h6H,2-5H2,1H3,(H,9,10)
InChIKey
VYLOVQSYVKDJAY-UHFFFAOYSA-N
Compound name
2-(1,5,3-dithiazepan-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.03877 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.04605 141.0
[M+Na]+ 230.02799 142.2
[M-H]- 206.03149 141.4
[M+NH4]+ 225.07259 156.1
[M+K]+ 246.00193 144.8
[M+H-H2O]+ 190.03603 134.6
[M+HCOO]- 252.03697 146.1
[M+CH3COO]- 266.05262 182.0
[M+Na-2H]- 228.01344 138.6
[M]+ 207.03822 134.9
[M]- 207.03932 134.9
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.