CID 976021

3-(3-chloro-4-ethoxyphenyl)-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C12H11ClN2O2
SMILES
CCOC1=C(C=C(C=C1)C2=C(C=NN2)C=O)Cl
InChI
InChI=1S/C12H11ClN2O2/c1-2-17-11-4-3-8(5-10(11)13)12-9(7-16)6-14-15-12/h3-7H,2H2,1H3,(H,14,15)
InChIKey
RLCRFZUDXDARPS-UHFFFAOYSA-N
Compound name
5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.0509 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.05818 153.0
[M+Na]+ 273.04012 163.6
[M-H]- 249.04362 156.2
[M+NH4]+ 268.08472 169.7
[M+K]+ 289.01406 157.9
[M+H-H2O]+ 233.04816 145.5
[M+HCOO]- 295.04910 170.5
[M+CH3COO]- 309.06475 189.1
[M+Na-2H]- 271.02557 156.3
[M]+ 250.05035 156.5
[M]- 250.05145 156.5
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.