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

1
Patents

207.03877 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.046046 141.0
[M+Na]+ 230.027988 142.2
[M-H]- 206.031494 141.4
[M+NH4]+ 225.072593 156.1
[M+K]+ 246.001928 144.8
[M+H-H2O]+ 190.036030 134.6
[M+HCOO]- 252.036971 146.1
[M+CH3COO]- 266.052621 182.0
[M+Na-2H]- 228.013436 138.6
[M]+ 207.03822142 134.9
[M]- 207.03931858 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

patents stripe