CID 511602

4-(5-cyclopropyl-6-thioxo-1,3,5-thiadiazinan-3-yl)butanoic acid

Structural Information

Molecular Formula
C10H16N2O2S2
SMILES
C1CC1N2CN(CSC2=S)CCCC(=O)O
InChI
InChI=1S/C10H16N2O2S2/c13-9(14)2-1-5-11-6-12(8-3-4-8)10(15)16-7-11/h8H,1-7H2,(H,13,14)
InChIKey
NEACFIYJZZQFMS-UHFFFAOYSA-N
Compound name
4-(5-cyclopropyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

260.0653 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.07258 153.4
[M+Na]+ 283.05452 160.3
[M-H]- 259.05802 155.4
[M+NH4]+ 278.09912 162.7
[M+K]+ 299.02846 154.4
[M+H-H2O]+ 243.06256 146.1
[M+HCOO]- 305.06350 159.3
[M+CH3COO]- 319.07915 193.6
[M+Na-2H]- 281.03997 151.0
[M]+ 260.06475 154.2
[M]- 260.06585 154.2
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.