CID 511601

2-(5-cyclopropyl-6-thioxo-1,3,5-thiadiazinan-3-yl)acetic acid

Structural Information

Molecular Formula
C8H12N2O2S2
SMILES
C1CC1N2CN(CSC2=S)CC(=O)O
InChI
InChI=1S/C8H12N2O2S2/c11-7(12)3-9-4-10(6-1-2-6)8(13)14-5-9/h6H,1-5H2,(H,11,12)
InChIKey
CKGGUSSKHCCKGA-UHFFFAOYSA-N
Compound name
2-(5-cyclopropyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

232.03403 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.04131 146.1
[M+Na]+ 255.02325 153.8
[M-H]- 231.02675 148.5
[M+NH4]+ 250.06785 156.5
[M+K]+ 270.99719 148.4
[M+H-H2O]+ 215.03129 139.1
[M+HCOO]- 277.03223 152.5
[M+CH3COO]- 291.04788 188.0
[M+Na-2H]- 253.00870 144.4
[M]+ 232.03348 146.2
[M]- 232.03458 146.2
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.