CID 3024661

96804-17-0

Structural Information

Molecular Formula
C7H15N3O2S
SMILES
CNC(=S)N(CCC(=O)O)N(C)C
InChI
InChI=1S/C7H15N3O2S/c1-8-7(13)10(9(2)3)5-4-6(11)12/h4-5H2,1-3H3,(H,8,13)(H,11,12)
InChIKey
UXWYQZYEQFRJTP-UHFFFAOYSA-N
Compound name
3-[dimethylamino(methylcarbamothioyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

205.0885 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.095776 147.2
[M+Na]+ 228.077718 151.1
[M-H]- 204.081224 148.6
[M+NH4]+ 223.122323 165.9
[M+K]+ 244.051658 151.7
[M+H-H2O]+ 188.085760 140.2
[M+HCOO]- 250.086701 166.0
[M+CH3COO]- 264.102351 195.7
[M+Na-2H]- 226.063166 147.0
[M]+ 205.08795142 148.8
[M]- 205.08904858 148.8
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

patents stripe