CID 506189

Genz-5984

Structural Information

Molecular Formula
C18H14ClN3O4
SMILES
CCOC(=O)C1=CC=CC=C1N2C=C(C=N2)C3=C(C=C(C=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C18H14ClN3O4/c1-2-26-18(23)15-5-3-4-6-17(15)21-11-12(10-20-21)14-8-7-13(22(24)25)9-16(14)19/h3-11H,2H2,1H3
InChIKey
FMLRHINMGFCEQX-UHFFFAOYSA-N
Compound name
ethyl 2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.0673 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.07458 185.4
[M+Na]+ 394.05652 192.8
[M-H]- 370.06002 193.0
[M+NH4]+ 389.10112 196.0
[M+K]+ 410.03046 183.5
[M+H-H2O]+ 354.06456 180.1
[M+HCOO]- 416.06550 203.4
[M+CH3COO]- 430.08115 208.1
[M+Na-2H]- 392.04197 188.3
[M]+ 371.06675 188.4
[M]- 371.06785 188.4
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

No patent data available for this compound.