CID 11805878

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

Structural Information

Molecular Formula
C6H10N2O2S2
SMILES
CN1CN(C(=S)SC1)CC(=O)O
InChI
InChI=1S/C6H10N2O2S2/c1-7-3-8(2-5(9)10)6(11)12-4-7/h2-4H2,1H3,(H,9,10)
InChIKey
NZJYEQSMRAYLFQ-UHFFFAOYSA-N
Compound name
2-(5-methyl-2-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.01837 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.02565 139.8
[M+Na]+ 229.00759 146.8
[M-H]- 205.01109 138.8
[M+NH4]+ 224.05219 156.0
[M+K]+ 244.98153 142.9
[M+H-H2O]+ 189.01563 133.9
[M+HCOO]- 251.01657 145.7
[M+CH3COO]- 265.03222 180.4
[M+Na-2H]- 226.99304 138.2
[M]+ 206.01782 138.1
[M]- 206.01892 138.1
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.