CID 387764

Nsc681818

Structural Information

Molecular Formula
C21H19N5O5
SMILES
CC1=CC(=CC=C1)NC(=O)CC(=O)N2C(=O)C(C(=N2)C)N=NC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C21H19N5O5/c1-12-4-3-5-16(10-12)22-17(27)11-18(28)26-20(29)19(13(2)25-26)24-23-15-8-6-14(7-9-15)21(30)31/h3-10,19H,11H2,1-2H3,(H,22,27)(H,30,31)
InChIKey
ZIJIGENUTDZKSV-UHFFFAOYSA-N
Compound name
4-[[3-methyl-1-[3-(3-methylanilino)-3-oxopropanoyl]-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.1386 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.14588 197.3
[M+Na]+ 444.12782 202.7
[M-H]- 420.13132 206.7
[M+NH4]+ 439.17242 205.5
[M+K]+ 460.10176 200.0
[M+H-H2O]+ 404.13586 186.4
[M+HCOO]- 466.13680 220.7
[M+CH3COO]- 480.15245 236.0
[M+Na-2H]- 442.11327 196.6
[M]+ 421.13805 199.8
[M]- 421.13915 199.8
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.