CID 112316

69847-49-0

Structural Information

Molecular Formula
C16H13ClN4O
SMILES
CC1=NN(C(=O)C1N=NC2=CC=CC=C2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H13ClN4O/c1-11-15(19-18-13-5-3-2-4-6-13)16(22)21(20-11)14-9-7-12(17)8-10-14/h2-10,15H,1H3
InChIKey
XLBBVSIPVVYADR-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-5-methyl-4-phenyldiazenyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.0778 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.08508 172.2
[M+Na]+ 335.06702 182.2
[M-H]- 311.07052 182.4
[M+NH4]+ 330.11162 187.4
[M+K]+ 351.04096 176.4
[M+H-H2O]+ 295.07506 161.8
[M+HCOO]- 357.07600 194.7
[M+CH3COO]- 371.09165 184.6
[M+Na-2H]- 333.05247 176.0
[M]+ 312.07725 175.6
[M]- 312.07835 175.6
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.