CID 81145461

3-chloro-4-(4-methyl-1h-pyrazol-1-yl)benzaldehyde

Structural Information

Molecular Formula
C11H9ClN2O
SMILES
CC1=CN(N=C1)C2=C(C=C(C=C2)C=O)Cl
InChI
InChI=1S/C11H9ClN2O/c1-8-5-13-14(6-8)11-3-2-9(7-15)4-10(11)12/h2-7H,1H3
InChIKey
SQEQJUCOCCOUEZ-UHFFFAOYSA-N
Compound name
3-chloro-4-(4-methylpyrazol-1-yl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.04034 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.047616 145.0
[M+Na]+ 243.029558 156.7
[M-H]- 219.033064 149.8
[M+NH4]+ 238.074163 163.8
[M+K]+ 259.003498 151.5
[M+H-H2O]+ 203.037600 137.6
[M+HCOO]- 265.038541 164.2
[M+CH3COO]- 279.054191 186.6
[M+Na-2H]- 241.015006 149.3
[M]+ 220.03979142 148.6
[M]- 220.04088858 148.6
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.