CID 165361716

Ptcgpbskccenmv-uhfffaoysa-n

Structural Information

Molecular Formula
C28H38N4O
SMILES
CCCCCCCCCCCCC1=CC=C(C=C1)N=NC2C(=NN(C2=O)C3=CC=CC=C3)C
InChI
InChI=1S/C28H38N4O/c1-3-4-5-6-7-8-9-10-11-13-16-24-19-21-25(22-20-24)29-30-27-23(2)31-32(28(27)33)26-17-14-12-15-18-26/h12,14-15,17-22,27H,3-11,13,16H2,1-2H3
InChIKey
PTCGPBSKCCENMV-UHFFFAOYSA-N
Compound name
4-[(4-dodecylphenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.30457 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.311846 216.1
[M+Na]+ 469.293788 219.8
[M-H]- 445.297294 224.3
[M+NH4]+ 464.338393 224.8
[M+K]+ 485.267728 213.0
[M+H-H2O]+ 429.301830 203.0
[M+HCOO]- 491.302771 239.2
[M+CH3COO]- 505.318421 244.0
[M+Na-2H]- 467.279236 214.5
[M]+ 446.30402142 221.3
[M]- 446.30511858 221.3
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.