CID 45923675

4-methyl-3-(trifluoromethyl)-1h-pyrazole-5-carbaldehyde

Structural Information

Molecular Formula
C6H5F3N2O
SMILES
CC1=C(NN=C1C=O)C(F)(F)F
InChI
InChI=1S/C6H5F3N2O/c1-3-4(2-12)10-11-5(3)6(7,8)9/h2H,1H3,(H,10,11)
InChIKey
XCMQUYJMNQEMMK-UHFFFAOYSA-N
Compound name
4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

178.0354 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.042676 130.6
[M+Na]+ 201.024618 141.5
[M-H]- 177.028124 127.2
[M+NH4]+ 196.069223 149.6
[M+K]+ 216.998558 138.6
[M+H-H2O]+ 161.032660 122.4
[M+HCOO]- 223.033601 148.4
[M+CH3COO]- 237.049251 176.4
[M+Na-2H]- 199.010066 135.1
[M]+ 178.03485142 126.6
[M]- 178.03594858 126.6
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