CID 112756362

1-benzyl-5-chloro-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C11H9ClN2O
SMILES
C1=CC=C(C=C1)CN2C(=C(C=N2)C=O)Cl
InChI
InChI=1S/C11H9ClN2O/c12-11-10(8-15)6-13-14(11)7-9-4-2-1-3-5-9/h1-6,8H,7H2
InChIKey
SGCPJSCIOHPRCA-UHFFFAOYSA-N
Compound name
1-benzyl-5-chloropyrazole-4-carbaldehyde
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]+ 221.04762 145.2
[M+Na]+ 243.02956 156.0
[M-H]- 219.03306 149.6
[M+NH4]+ 238.07416 163.7
[M+K]+ 259.00350 150.8
[M+H-H2O]+ 203.03760 137.5
[M+HCOO]- 265.03854 164.4
[M+CH3COO]- 279.05419 185.5
[M+Na-2H]- 241.01501 150.2
[M]+ 220.03979 148.4
[M]- 220.04089 148.4
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.