CID 712938

350997-70-5

Structural Information

Molecular Formula
C12H11ClN2O
SMILES
CC1=CC=C(C=C1)N2C(=C(C(=N2)C)C=O)Cl
InChI
InChI=1S/C12H11ClN2O/c1-8-3-5-10(6-4-8)15-12(13)11(7-16)9(2)14-15/h3-7H,1-2H3
InChIKey
KQWYKJSWCFJJFS-UHFFFAOYSA-N
Compound name
5-chloro-3-methyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

234.05598 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.063256 149.4
[M+Na]+ 257.045198 161.5
[M-H]- 233.048704 154.3
[M+NH4]+ 252.089803 167.9
[M+K]+ 273.019138 156.1
[M+H-H2O]+ 217.053240 142.1
[M+HCOO]- 279.054181 168.2
[M+CH3COO]- 293.069831 190.8
[M+Na-2H]- 255.030646 152.4
[M]+ 234.05543142 153.7
[M]- 234.05652858 153.7
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

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