CID 18363804

3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propan-1-ol

Structural Information

Molecular Formula
C6H12N6O
SMILES
C(CNC1=NC(=NC(=N1)N)N)CO
InChI
InChI=1S/C6H12N6O/c7-4-10-5(8)12-6(11-4)9-2-1-3-13/h13H,1-3H2,(H5,7,8,9,10,11,12)
InChIKey
LETMOHPMBKYRPT-UHFFFAOYSA-N
Compound name
3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

44
Patents

184.10725 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.114526 139.0
[M+Na]+ 207.096468 146.8
[M-H]- 183.099974 137.1
[M+NH4]+ 202.141073 153.1
[M+K]+ 223.070408 143.7
[M+H-H2O]+ 167.104510 130.7
[M+HCOO]- 229.105451 161.2
[M+CH3COO]- 243.121101 186.4
[M+Na-2H]- 205.081916 146.1
[M]+ 184.10670142 135.6
[M]- 184.10779858 135.6
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

patents stripe