CID 511610

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

Structural Information

Molecular Formula
C12H20N2O2S2
SMILES
C1CCC(CC1)N2CN(CSC2=S)CCC(=O)O
InChI
InChI=1S/C12H20N2O2S2/c15-11(16)6-7-13-8-14(12(17)18-9-13)10-4-2-1-3-5-10/h10H,1-9H2,(H,15,16)
InChIKey
VHXMGGFICHIRKA-UHFFFAOYSA-N
Compound name
3-(5-cyclohexyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.09662 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.10390 163.0
[M+Na]+ 311.08584 166.0
[M-H]- 287.08934 163.3
[M+NH4]+ 306.13044 175.4
[M+K]+ 327.05978 160.9
[M+H-H2O]+ 271.09388 155.8
[M+HCOO]- 333.09482 164.7
[M+CH3COO]- 347.11047 195.0
[M+Na-2H]- 309.07129 159.1
[M]+ 288.09607 157.1
[M]- 288.09717 157.1
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.