CID 511612

3-(5-butyl-6-thioxo-1,3,5-thiadiazinan-3-yl)propanoic acid

Structural Information

Molecular Formula
C10H18N2O2S2
SMILES
CCCCN1CN(CSC1=S)CCC(=O)O
InChI
InChI=1S/C10H18N2O2S2/c1-2-3-5-12-7-11(6-4-9(13)14)8-16-10(12)15/h2-8H2,1H3,(H,13,14)
InChIKey
HGAAUJBEQVGYNU-UHFFFAOYSA-N
Compound name
3-(5-butyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

262.08096 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.08824 155.9
[M+Na]+ 285.07018 161.3
[M-H]- 261.07368 154.2
[M+NH4]+ 280.11478 169.9
[M+K]+ 301.04412 156.4
[M+H-H2O]+ 245.07822 149.3
[M+HCOO]- 307.07916 160.6
[M+CH3COO]- 321.09481 192.1
[M+Na-2H]- 283.05563 152.7
[M]+ 262.08041 155.6
[M]- 262.08151 155.6
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

No patent data available for this compound.