CID 172008

Dtxsid501340472

Structural Information

Molecular Formula
C16H13ClN4O2
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)N=NC3=C(C=C(C=C3)Cl)O
InChI
InChI=1S/C16H13ClN4O2/c1-10-15(19-18-13-8-7-11(17)9-14(13)22)16(23)21(20-10)12-5-3-2-4-6-12/h2-9,20,22H,1H3
InChIKey
LANFORQRTCIZJJ-UHFFFAOYSA-N
Compound name
4-[(4-chloro-2-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.0727 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.07998 174.5
[M+Na]+ 351.06192 185.3
[M-H]- 327.06542 182.9
[M+NH4]+ 346.10652 188.1
[M+K]+ 367.03586 178.4
[M+H-H2O]+ 311.06996 165.0
[M+HCOO]- 373.07090 195.7
[M+CH3COO]- 387.08655 186.4
[M+Na-2H]- 349.04737 178.0
[M]+ 328.07215 177.6
[M]- 328.07325 177.6
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.