CID 15002717

Schembl9030718

Structural Information

Molecular Formula
C24H35N5O3
SMILES
CCCCCCCCCCCCC(C1=NN=C2N1NC(=C2)C)OC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C24H35N5O3/c1-3-4-5-6-7-8-9-10-11-12-13-22(24-26-25-23-18-19(2)27-28(23)24)32-21-16-14-20(15-17-21)29(30)31/h14-18,22,27H,3-13H2,1-2H3
InChIKey
UWHNDAPZWVVLON-UHFFFAOYSA-N
Compound name
6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

441.274 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.28128 211.4
[M+Na]+ 464.26322 214.8
[M-H]- 440.26672 212.5
[M+NH4]+ 459.30782 218.2
[M+K]+ 480.23716 204.8
[M+H-H2O]+ 424.27126 204.6
[M+HCOO]- 486.27220 228.4
[M+CH3COO]- 500.28785 224.6
[M+Na-2H]- 462.24867 211.8
[M]+ 441.27345 215.7
[M]- 441.27455 215.7
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.