CID 506190

Genz-5985

Structural Information

Molecular Formula
C18H13Cl2N3O4
SMILES
CCOC(=O)C1=C(C=C(C=C1)Cl)N2C=C(C=N2)C3=C(C=C(C=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C18H13Cl2N3O4/c1-2-27-18(24)15-5-3-12(19)7-17(15)22-10-11(9-21-22)14-6-4-13(23(25)26)8-16(14)20/h3-10H,2H2,1H3
InChIKey
XXYUQVYGHJIQPG-UHFFFAOYSA-N
Compound name
ethyl 4-chloro-2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

405.02832 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.03560 192.3
[M+Na]+ 428.01754 200.5
[M-H]- 404.02104 199.1
[M+NH4]+ 423.06214 202.2
[M+K]+ 443.99148 190.5
[M+H-H2O]+ 388.02558 187.6
[M+HCOO]- 450.02652 205.0
[M+CH3COO]- 464.04217 213.4
[M+Na-2H]- 426.00299 193.5
[M]+ 405.02777 197.0
[M]- 405.02887 197.0
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

No patent data available for this compound.