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
2
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]+ 481.27288 224.8
[M+Na]+ 503.25482 230.7
[M-H]- 479.25832 232.1
[M+NH4]+ 498.29942 232.7
[M+K]+ 519.22876 221.3
[M+H-H2O]+ 463.26286 212.5
[M+HCOO]- 525.26380 243.0
[M+CH3COO]- 539.27945 245.9
[M+Na-2H]- 501.24027 222.2
[M]+ 480.26505 232.2
[M]- 480.26615 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.