CID 11129765

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

Structural Information

Molecular Formula
C12H14N2O2S2
SMILES
C1N(CSC(=S)N1CC(=O)O)CC2=CC=CC=C2
InChI
InChI=1S/C12H14N2O2S2/c15-11(16)7-14-8-13(9-18-12(14)17)6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,15,16)
InChIKey
FYEOKEUDCDEJMV-UHFFFAOYSA-N
Compound name
2-(5-benzyl-2-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.04968 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.05696 159.0
[M+Na]+ 305.03890 165.3
[M-H]- 281.04240 160.6
[M+NH4]+ 300.08350 171.9
[M+K]+ 321.01284 159.2
[M+H-H2O]+ 265.04694 151.7
[M+HCOO]- 327.04788 165.0
[M+CH3COO]- 341.06353 193.8
[M+Na-2H]- 303.02435 157.8
[M]+ 282.04913 157.1
[M]- 282.05023 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.