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

17
Patents

178.0354 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.04268 130.6
[M+Na]+ 201.02462 141.5
[M-H]- 177.02812 127.2
[M+NH4]+ 196.06922 149.6
[M+K]+ 216.99856 138.6
[M+H-H2O]+ 161.03266 122.4
[M+HCOO]- 223.03360 148.4
[M+CH3COO]- 237.04925 176.4
[M+Na-2H]- 199.01007 135.1
[M]+ 178.03485 126.6
[M]- 178.03595 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