CID 14922120

3-chloro-5-methyl-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C5H5ClN2O
SMILES
CC1=C(C(=NN1)Cl)C=O
InChI
InChI=1S/C5H5ClN2O/c1-3-4(2-9)5(6)8-7-3/h2H,1H3,(H,7,8)
InChIKey
BCLZFFRJOXSPBO-UHFFFAOYSA-N
Compound name
3-chloro-5-methyl-1H-pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

144.00903 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.01631 124.7
[M+Na]+ 166.99825 136.1
[M-H]- 143.00175 124.8
[M+NH4]+ 162.04285 145.8
[M+K]+ 182.97219 132.3
[M+H-H2O]+ 127.00629 119.2
[M+HCOO]- 189.00723 142.8
[M+CH3COO]- 203.02288 169.4
[M+Na-2H]- 164.98370 130.1
[M]+ 144.00848 126.0
[M]- 144.00958 126.0
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

patents stripe