CID 3060549

Wp159

Structural Information

Molecular Formula
C13H29N6OP
SMILES
CCCCCCCC1=NN(C(=N1)N)P(=O)(N(C)C)N(C)C
InChI
InChI=1S/C13H29N6OP/c1-6-7-8-9-10-11-12-15-13(14)19(16-12)21(20,17(2)3)18(4)5/h6-11H2,1-5H3,(H2,14,15,16)
InChIKey
XKGHDQDRCFSEIP-UHFFFAOYSA-N
Compound name
2-[bis(dimethylamino)phosphoryl]-5-heptyl-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.21405 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.22133 179.9
[M+Na]+ 339.20327 184.5
[M-H]- 315.20677 180.6
[M+NH4]+ 334.24787 193.2
[M+K]+ 355.17721 184.5
[M+H-H2O]+ 299.21131 168.0
[M+HCOO]- 361.21225 207.1
[M+CH3COO]- 375.22790 223.4
[M+Na-2H]- 337.18872 178.3
[M]+ 316.21350 184.6
[M]- 316.21460 184.6
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.