CID 23337905

5-chloro-1-methyl-3-(propan-2-yl)-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C8H11ClN2O
SMILES
CC(C)C1=NN(C(=C1C=O)Cl)C
InChI
InChI=1S/C8H11ClN2O/c1-5(2)7-6(4-12)8(9)11(3)10-7/h4-5H,1-3H3
InChIKey
UKQGPFHWTAMXCP-UHFFFAOYSA-N
Compound name
5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

186.05598 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.063256 137.0
[M+Na]+ 209.045198 148.3
[M-H]- 185.048704 138.7
[M+NH4]+ 204.089803 157.5
[M+K]+ 225.019138 145.1
[M+H-H2O]+ 169.053240 131.3
[M+HCOO]- 231.054181 154.7
[M+CH3COO]- 245.069831 183.0
[M+Na-2H]- 207.030646 139.5
[M]+ 186.05543142 141.2
[M]- 186.05652858 141.2
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

patents stripe