CID 3075148

Ethyl 1-(3-chlorophenyl)-4-methoxy-5-((4-nitrophenyl)azo)-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula
C19H16ClN5O5
SMILES
CCOC(=O)C1=NN(C(=C1OC)N=NC2=CC=C(C=C2)[N+](=O)[O-])C3=CC(=CC=C3)Cl
InChI
InChI=1S/C19H16ClN5O5/c1-3-30-19(26)16-17(29-2)18(24(23-16)15-6-4-5-12(20)11-15)22-21-13-7-9-14(10-8-13)25(27)28/h4-11H,3H2,1-2H3
InChIKey
OAKDANVXTBXCPV-UHFFFAOYSA-N
Compound name
ethyl 1-(3-chlorophenyl)-4-methoxy-5-[(4-nitrophenyl)diazenyl]pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.08398 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.09126 199.4
[M+Na]+ 452.07320 206.0
[M-H]- 428.07670 209.8
[M+NH4]+ 447.11780 208.3
[M+K]+ 468.04714 198.3
[M+H-H2O]+ 412.08124 192.7
[M+HCOO]- 474.08218 222.2
[M+CH3COO]- 488.09783 227.6
[M+Na-2H]- 450.05865 203.7
[M]+ 429.08343 205.8
[M]- 429.08453 205.8
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.