CID 15034825

Dtxsid701369591

Structural Information

Molecular Formula
C24H36ClN5O
SMILES
CCCCCCCCCCCCC(C1=NN=C2N1NC(=C2Cl)C)OC3=CC=C(C=C3)N
InChI
InChI=1S/C24H36ClN5O/c1-3-4-5-6-7-8-9-10-11-12-13-21(31-20-16-14-19(26)15-17-20)23-27-28-24-22(25)18(2)29-30(23)24/h14-17,21,29H,3-13,26H2,1-2H3
InChIKey
AMNNYXOQDZDHFX-UHFFFAOYSA-N
Compound name
4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

445.26083 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.26811 212.8
[M+Na]+ 468.25005 219.3
[M-H]- 444.25355 213.2
[M+NH4]+ 463.29465 221.3
[M+K]+ 484.22399 210.9
[M+H-H2O]+ 428.25809 201.9
[M+HCOO]- 490.25903 224.6
[M+CH3COO]- 504.27468 232.1
[M+Na-2H]- 466.23550 208.7
[M]+ 445.26028 219.8
[M]- 445.26138 219.8
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.