CID 3064157

Wp167

Structural Information

Molecular Formula
C13H27N4O3P
SMILES
CCCCCC1=NN(C(=N1)N)P(=O)(OCCC)OCCC
InChI
InChI=1S/C13H27N4O3P/c1-4-7-8-9-12-15-13(14)17(16-12)21(18,19-10-5-2)20-11-6-3/h4-11H2,1-3H3,(H2,14,15,16)
InChIKey
AVLYOHASPUHGHK-UHFFFAOYSA-N
Compound name
2-dipropoxyphosphoryl-5-pentyl-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.18207 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.18935 179.2
[M+Na]+ 341.17129 184.9
[M-H]- 317.17479 176.7
[M+NH4]+ 336.21589 191.6
[M+K]+ 357.14523 183.2
[M+H-H2O]+ 301.17933 168.0
[M+HCOO]- 363.18027 203.6
[M+CH3COO]- 377.19592 210.8
[M+Na-2H]- 339.15674 178.1
[M]+ 318.18152 185.7
[M]- 318.18262 185.7
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.