CID 54593716

1-(2-chloroethyl)-3,5-dimethyl-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C8H11ClN2O
SMILES
CC1=C(C(=NN1CCCl)C)C=O
InChI
InChI=1S/C8H11ClN2O/c1-6-8(5-12)7(2)11(10-6)4-3-9/h5H,3-4H2,1-2H3
InChIKey
KSOQXSFYWPMPHU-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.05598 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.063256 137.3
[M+Na]+ 209.045198 148.8
[M-H]- 185.048704 138.7
[M+NH4]+ 204.089803 157.8
[M+K]+ 225.019138 145.2
[M+H-H2O]+ 169.053240 131.3
[M+HCOO]- 231.054181 155.9
[M+CH3COO]- 245.069831 182.2
[M+Na-2H]- 207.030646 140.9
[M]+ 186.05543142 142.0
[M]- 186.05652858 142.0
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.