CID 17800078

4-(trifluoromethyl)pyrimidine-2-carbaldehyde

Structural Information

Molecular Formula
C6H3F3N2O
SMILES
C1=CN=C(N=C1C(F)(F)F)C=O
InChI
InChI=1S/C6H3F3N2O/c7-6(8,9)4-1-2-10-5(3-12)11-4/h1-3H
InChIKey
HXJFWTMHUWQNEO-UHFFFAOYSA-N
Compound name
4-(trifluoromethyl)pyrimidine-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

176.01974 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.02702 129.5
[M+Na]+ 199.00896 140.1
[M-H]- 175.01246 127.0
[M+NH4]+ 194.05356 147.1
[M+K]+ 214.98290 137.6
[M+H-H2O]+ 159.01700 120.3
[M+HCOO]- 221.01794 148.0
[M+CH3COO]- 235.03359 177.8
[M+Na-2H]- 196.99441 137.5
[M]+ 176.01919 126.3
[M]- 176.02029 126.3
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