CID 176472508

3-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]propanoic acid

Structural Information

Molecular Formula
C10H17N5O2S
SMILES
CC(C)NC1=NC(=NC(=N1)NCCC(=O)O)SC
InChI
InChI=1S/C10H17N5O2S/c1-6(2)12-9-13-8(11-5-4-7(16)17)14-10(15-9)18-3/h6H,4-5H2,1-3H3,(H,16,17)(H2,11,12,13,14,15)
InChIKey
HJXYCUWFOZLMHK-UHFFFAOYSA-N
Compound name
3-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.1103 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.117576 160.5
[M+Na]+ 294.099518 166.8
[M-H]- 270.103024 158.9
[M+NH4]+ 289.144123 172.2
[M+K]+ 310.073458 163.2
[M+H-H2O]+ 254.107560 152.0
[M+HCOO]- 316.108501 174.6
[M+CH3COO]- 330.124151 201.1
[M+Na-2H]- 292.084966 162.1
[M]+ 271.10975142 162.6
[M]- 271.11084858 162.6
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.