CID 3060873

Wp166

Structural Information

Molecular Formula
C12H25N6O3P
SMILES
CCCCCOC(=O)C1=NN(C(=N1)N)P(=O)(N(C)C)N(C)C
InChI
InChI=1S/C12H25N6O3P/c1-6-7-8-9-21-11(19)10-14-12(13)18(15-10)22(20,16(2)3)17(4)5/h6-9H2,1-5H3,(H2,13,14,15)
InChIKey
PYMRHBABEHQYTP-UHFFFAOYSA-N
Compound name
pentyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.17258 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.17986 178.1
[M+Na]+ 355.16180 182.9
[M-H]- 331.16530 179.4
[M+NH4]+ 350.20640 190.5
[M+K]+ 371.13574 184.4
[M+H-H2O]+ 315.16984 166.6
[M+HCOO]- 377.17078 205.4
[M+CH3COO]- 391.18643 223.9
[M+Na-2H]- 353.14725 176.7
[M]+ 332.17203 183.9
[M]- 332.17313 183.9
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.