CID 369705

Nsc641752

Structural Information

Molecular Formula
C22H21N5O5
SMILES
CC1=C(C(=NN1C(=O)CC(=O)NC2=CC=CC=C2OC)C)N=NC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C22H21N5O5/c1-13-21(25-24-16-9-5-4-8-15(16)22(30)31)14(2)27(26-13)20(29)12-19(28)23-17-10-6-7-11-18(17)32-3/h4-11H,12H2,1-3H3,(H,23,28)(H,30,31)
InChIKey
DTCIRRCZDNEKGA-UHFFFAOYSA-N
Compound name
2-[[1-[3-(2-methoxyanilino)-3-oxopropanoyl]-3,5-dimethylpyrazol-4-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.15427 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.16155 202.0
[M+Na]+ 458.14349 207.6
[M-H]- 434.14699 211.6
[M+NH4]+ 453.18809 209.8
[M+K]+ 474.11743 205.2
[M+H-H2O]+ 418.15153 190.7
[M+HCOO]- 480.15247 226.3
[M+CH3COO]- 494.16812 239.1
[M+Na-2H]- 456.12894 201.7
[M]+ 435.15372 206.8
[M]- 435.15482 206.8
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.