CID 15250607

Schembl8127757

Structural Information

Molecular Formula
C24H34ClN5O3
SMILES
CCCCCCCCCCCCC(C1=NN=C2N1NC(=C2Cl)C)OC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C24H34ClN5O3/c1-3-4-5-6-7-8-9-10-11-12-13-21(33-20-16-14-19(15-17-20)30(31)32)23-26-27-24-22(25)18(2)28-29(23)24/h14-17,21,28H,3-13H2,1-2H3
InChIKey
YQHOUQJBMUBHHL-UHFFFAOYSA-N
Compound name
7-chloro-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

11
Patents

475.23502 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.24230 219.6
[M+Na]+ 498.22424 224.1
[M-H]- 474.22774 220.5
[M+NH4]+ 493.26884 226.0
[M+K]+ 514.19818 213.0
[M+H-H2O]+ 458.23228 213.1
[M+HCOO]- 520.23322 231.7
[M+CH3COO]- 534.24887 229.1
[M+Na-2H]- 496.20969 218.5
[M]+ 475.23447 226.1
[M]- 475.23557 226.1
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.