CID 47297

3-((4,6-bis(dimethylamino)-s-triazin-2-yl)thio)alanine

Structural Information

Molecular Formula
C10H18N6O2S
SMILES
CN(C)C1=NC(=NC(=N1)SCC(C(=O)O)N)N(C)C
InChI
InChI=1S/C10H18N6O2S/c1-15(2)8-12-9(16(3)4)14-10(13-8)19-5-6(11)7(17)18/h6H,5,11H2,1-4H3,(H,17,18)
InChIKey
WKBQNNWWFGYCFN-UHFFFAOYSA-N
Compound name
2-amino-3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.1212 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.128476 164.4
[M+Na]+ 309.110418 170.1
[M-H]- 285.113924 165.3
[M+NH4]+ 304.155023 176.1
[M+K]+ 325.084358 169.0
[M+H-H2O]+ 269.118460 155.3
[M+HCOO]- 331.119401 179.8
[M+CH3COO]- 345.135051 212.4
[M+Na-2H]- 307.095866 164.6
[M]+ 286.12065142 167.3
[M]- 286.12174858 167.3
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.