CID 22085886

7-chloro-6-(1,1-dimethylethyl)-3-tridecyl-1h-pyrazolo[5,1-c]-1,2,4-triazole

Structural Information

Molecular Formula
C21H37ClN4
SMILES
CCCCCCCCCCCCCC1=NN=C2N1NC(=C2Cl)C(C)(C)C
InChI
InChI=1S/C21H37ClN4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-24-20-18(22)19(21(2,3)4)25-26(17)20/h25H,5-16H2,1-4H3
InChIKey
OUZRCSFEDPLEAI-UHFFFAOYSA-N
Compound name
6-tert-butyl-7-chloro-3-tridecyl-5H-pyrazolo[5,1-c][1,2,4]triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

380.27066 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.27794 203.4
[M+Na]+ 403.25988 211.0
[M-H]- 379.26338 200.6
[M+NH4]+ 398.30448 215.7
[M+K]+ 419.23382 203.4
[M+H-H2O]+ 363.26792 194.1
[M+HCOO]- 425.26886 213.3
[M+CH3COO]- 439.28451 219.4
[M+Na-2H]- 401.24533 201.0
[M]+ 380.27011 211.4
[M]- 380.27121 211.4
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

patents stripe