CID 369703

Nsc641750

Structural Information

Molecular Formula
C22H21N5O4
SMILES
CC1=CC=C(C=C1)NC(=O)CC(=O)N2C(=C(C(=N2)C)N=NC3=CC=CC=C3C(=O)O)C
InChI
InChI=1S/C22H21N5O4/c1-13-8-10-16(11-9-13)23-19(28)12-20(29)27-15(3)21(14(2)26-27)25-24-18-7-5-4-6-17(18)22(30)31/h4-11H,12H2,1-3H3,(H,23,28)(H,30,31)
InChIKey
UDKJZSBCHUOBAD-UHFFFAOYSA-N
Compound name
2-[[3,5-dimethyl-1-[3-(4-methylanilino)-3-oxopropanoyl]pyrazol-4-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.15936 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.16664 200.0
[M+Na]+ 442.14858 206.0
[M-H]- 418.15208 209.6
[M+NH4]+ 437.19318 208.6
[M+K]+ 458.12252 202.7
[M+H-H2O]+ 402.15662 188.9
[M+HCOO]- 464.15756 224.1
[M+CH3COO]- 478.17321 236.8
[M+Na-2H]- 440.13403 199.4
[M]+ 419.15881 203.5
[M]- 419.15991 203.5
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.