CID 2323118

376359-52-3

Structural Information

Molecular Formula
C12H8ClF3N2O
SMILES
CC1=NN(C(=C1C=O)Cl)C2=CC=CC(=C2)C(F)(F)F
InChI
InChI=1S/C12H8ClF3N2O/c1-7-10(6-19)11(13)18(17-7)9-4-2-3-8(5-9)12(14,15)16/h2-6H,1H3
InChIKey
QVDGMJYLEVIDOK-UHFFFAOYSA-N
Compound name
5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

288.0277 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.03498 157.3
[M+Na]+ 311.01692 170.0
[M-H]- 287.02042 158.6
[M+NH4]+ 306.06152 173.6
[M+K]+ 326.99086 163.7
[M+H-H2O]+ 271.02496 147.7
[M+HCOO]- 333.02590 171.4
[M+CH3COO]- 347.04155 198.6
[M+Na-2H]- 309.00237 159.5
[M]+ 288.02715 157.9
[M]- 288.02825 157.9
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

patents stripe