CID 511600

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

Structural Information

Molecular Formula
C9H14N2O2S2
SMILES
C1CC1N2CN(CSC2=S)CCC(=O)O
InChI
InChI=1S/C9H14N2O2S2/c12-8(13)3-4-10-5-11(7-1-2-7)9(14)15-6-10/h7H,1-6H2,(H,12,13)
InChIKey
YBROBSZWIBKHQQ-UHFFFAOYSA-N
Compound name
3-(5-cyclopropyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

246.04967 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.05695 149.8
[M+Na]+ 269.03889 157.0
[M-H]- 245.04239 152.0
[M+NH4]+ 264.08349 159.6
[M+K]+ 285.01283 151.4
[M+H-H2O]+ 229.04693 142.6
[M+HCOO]- 291.04787 155.9
[M+CH3COO]- 305.06352 190.8
[M+Na-2H]- 267.02434 147.7
[M]+ 246.04912 150.2
[M]- 246.05022 150.2
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.