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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.05385 151.6
[M+Na]+ 275.03579 163.8
[M-H]- 251.03929 155.1
[M+NH4]+ 270.08039 169.3
[M+K]+ 291.00973 157.9
[M+H-H2O]+ 235.04383 143.3
[M+HCOO]- 297.04477 169.4
[M+CH3COO]- 311.06042 193.4
[M+Na-2H]- 273.02124 154.1
[M]+ 252.04602 154.9
[M]- 252.04712 154.9
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.