CID 1317464

431979-47-4

Structural Information

Molecular Formula
C22H21ClN2O5
SMILES
CCOC1=C(C(=CC(=C1)/C=C/2\C(=NN(C2=O)C3=CC=CC=C3)C)Cl)OCC(=O)OC
InChI
InChI=1S/C22H21ClN2O5/c1-4-29-19-12-15(11-18(23)21(19)30-13-20(26)28-3)10-17-14(2)24-25(22(17)27)16-8-6-5-7-9-16/h5-12H,4,13H2,1-3H3/b17-10+
InChIKey
RKKFQJXGAQWHBZ-LICLKQGHSA-N
Compound name
methyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

32
Patents

428.1139 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.12118 200.4
[M+Na]+ 451.10312 214.6
[M+NH4]+ 446.14772 205.3
[M+K]+ 467.07706 209.2
[M-H]- 427.10662 203.3
[M+Na-2H]- 449.08857 206.3
[M]+ 428.11335 203.4
[M]- 428.11445 203.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe