CID 109906

68239-62-3

Structural Information

Molecular Formula
C28H37ClN4O
SMILES
CCCCCCCCCCCCC1=CC=C(C=C1)N=NC2=C(NN(C2=O)C3=CC=CC=C3Cl)C
InChI
InChI=1S/C28H37ClN4O/c1-3-4-5-6-7-8-9-10-11-12-15-23-18-20-24(21-19-23)30-31-27-22(2)32-33(28(27)34)26-17-14-13-16-25(26)29/h13-14,16-21,32H,3-12,15H2,1-2H3
InChIKey
TXXFCHRSFIXOIT-UHFFFAOYSA-N
Compound name
2-(2-chlorophenyl)-4-[(4-dodecylphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

480.2656 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.272876 224.8
[M+Na]+ 503.254818 230.7
[M-H]- 479.258324 232.1
[M+NH4]+ 498.299423 232.7
[M+K]+ 519.228758 221.3
[M+H-H2O]+ 463.262860 212.5
[M+HCOO]- 525.263801 243.0
[M+CH3COO]- 539.279451 245.9
[M+Na-2H]- 501.240266 222.2
[M]+ 480.26505142 232.2
[M]- 480.26614858 232.2
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.