CID 387766

Nsc681820

Structural Information

Molecular Formula
C21H19N5O6
SMILES
CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)C(=O)O)C(=O)CC(=O)NC3=CC=CC=C3OC
InChI
InChI=1S/C21H19N5O6/c1-12-19(24-23-14-9-7-13(8-10-14)21(30)31)20(29)26(25-12)18(28)11-17(27)22-15-5-3-4-6-16(15)32-2/h3-10,19H,11H2,1-2H3,(H,22,27)(H,30,31)
InChIKey
RNZQNRXGBXKHDZ-UHFFFAOYSA-N
Compound name
4-[[1-[3-(2-methoxyanilino)-3-oxopropanoyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.13354 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.14082 199.0
[M+Na]+ 460.12276 204.1
[M-H]- 436.12626 208.4
[M+NH4]+ 455.16736 206.4
[M+K]+ 476.09670 202.2
[M+H-H2O]+ 420.13080 187.9
[M+HCOO]- 482.13174 222.5
[M+CH3COO]- 496.14739 238.3
[M+Na-2H]- 458.10821 198.6
[M]+ 437.13299 202.8
[M]- 437.13409 202.8
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.