CID 10444046

2-(5-isopropyl-2-thioxo-1,3,5-thiadiazinan-3-yl)acetic acid

Structural Information

Molecular Formula
C8H14N2O2S2
SMILES
CC(C)N1CN(C(=S)SC1)CC(=O)O
InChI
InChI=1S/C8H14N2O2S2/c1-6(2)10-4-9(3-7(11)12)8(13)14-5-10/h6H,3-5H2,1-2H3,(H,11,12)
InChIKey
ACEVVSNPGPTUBN-UHFFFAOYSA-N
Compound name
2-(5-propan-2-yl-2-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.04967 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.05695 147.7
[M+Na]+ 257.03889 153.5
[M-H]- 233.04239 146.3
[M+NH4]+ 252.08349 162.7
[M+K]+ 273.01283 149.6
[M+H-H2O]+ 217.04693 141.6
[M+HCOO]- 279.04787 151.9
[M+CH3COO]- 293.06352 187.2
[M+Na-2H]- 255.02434 144.4
[M]+ 234.04912 146.1
[M]- 234.05022 146.1
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.