CID 55038526

2-methyl-4-[3-(trifluoromethyl)-1h-pyrazol-1-yl]benzaldehyde

Structural Information

Molecular Formula
C12H9F3N2O
SMILES
CC1=C(C=CC(=C1)N2C=CC(=N2)C(F)(F)F)C=O
InChI
InChI=1S/C12H9F3N2O/c1-8-6-10(3-2-9(8)7-18)17-5-4-11(16-17)12(13,14)15/h2-7H,1H3
InChIKey
UFGWSXJMTWOJAM-UHFFFAOYSA-N
Compound name
2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.0667 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.073976 151.5
[M+Na]+ 277.055918 162.7
[M-H]- 253.059424 152.7
[M+NH4]+ 272.100523 168.1
[M+K]+ 293.029858 158.1
[M+H-H2O]+ 237.063960 141.5
[M+HCOO]- 299.064901 170.3
[M+CH3COO]- 313.080551 193.7
[M+Na-2H]- 275.041366 154.9
[M]+ 254.06615142 149.7
[M]- 254.06724858 149.7
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.