CID 506191

Genz-5986

Structural Information

Molecular Formula
C19H16ClN3O4
SMILES
CCOC(=O)C1=C(C=C(C=C1)C)N2C=C(C=N2)C3=C(C=C(C=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C19H16ClN3O4/c1-3-27-19(24)16-6-4-12(2)8-18(16)22-11-13(10-21-22)15-7-5-14(23(25)26)9-17(15)20/h4-11H,3H2,1-2H3
InChIKey
NFNZYLNKCKDTQJ-UHFFFAOYSA-N
Compound name
ethyl 2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.08295 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.09023 190.1
[M+Na]+ 408.07217 198.0
[M-H]- 384.07567 197.9
[M+NH4]+ 403.11677 200.5
[M+K]+ 424.04611 188.5
[M+H-H2O]+ 368.08021 184.9
[M+HCOO]- 430.08115 207.8
[M+CH3COO]- 444.09680 212.3
[M+Na-2H]- 406.05762 191.8
[M]+ 385.08240 193.9
[M]- 385.08350 193.9
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.