CID 5152879

5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula

C₁₂H₁₀ClFN₂O

SMILES

CC1=NN(C(=C1C=O)Cl)CC2=CC=C(C=C2)F

InChI

InChI=1S/C12H10ClFN2O/c1-8-11(7-17)12(13)16(15-8)6-9-2-4-10(14)5-3-9/h2-5,7H,6H2,1H3

InChIKey

KFJMDXXUQVQFFC-UHFFFAOYSA-N

Compound name

5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 252.04657 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	253.053846	151.6
[M+Na]+	275.035788	163.8
[M-H]-	251.039294	155.1
[M+NH4]+	270.080393	169.3
[M+K]+	291.009728	157.9
[M+H-H2O]+	235.043830	143.3
[M+HCOO]-	297.044771	169.4
[M+CH3COO]-	311.060421	193.4
[M+Na-2H]-	273.021236	154.1
[M]+	252.04602142	154.9
[M]-	252.04711858	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.