CID 364155

Nsc629827

Structural Information

Molecular Formula
C17H15BrN4O
SMILES
CC1=C(C=CC(=C1)N=NC2C(=NN(C2=O)C3=CC=CC=C3)C)Br
InChI
InChI=1S/C17H15BrN4O/c1-11-10-13(8-9-15(11)18)19-20-16-12(2)21-22(17(16)23)14-6-4-3-5-7-14/h3-10,16H,1-2H3
InChIKey
DUABPBDFSQYQAF-UHFFFAOYSA-N
Compound name
4-[(4-bromo-3-methylphenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.0429 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.05018 176.6
[M+Na]+ 393.03212 188.8
[M-H]- 369.03562 189.4
[M+NH4]+ 388.07672 192.9
[M+K]+ 409.00606 176.5
[M+H-H2O]+ 353.04016 172.6
[M+HCOO]- 415.04110 200.9
[M+CH3COO]- 429.05675 220.6
[M+Na-2H]- 391.01757 181.0
[M]+ 370.04235 197.2
[M]- 370.04345 197.2
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.