CID 2777762

386704-12-7

Structural Information

Molecular Formula
C7H4F3NO
SMILES
C1=CC(=NC=C1C=O)C(F)(F)F
InChI
InChI=1S/C7H4F3NO/c8-7(9,10)6-2-1-5(4-12)3-11-6/h1-4H
InChIKey
MRPAGRCGPAXOGS-UHFFFAOYSA-N
Compound name
6-(trifluoromethyl)pyridine-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1469
Patents

175.0245 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.03178 129.0
[M+Na]+ 198.01372 139.2
[M-H]- 174.01722 128.0
[M+NH4]+ 193.05832 148.1
[M+K]+ 213.98766 136.7
[M+H-H2O]+ 158.02176 120.7
[M+HCOO]- 220.02270 148.6
[M+CH3COO]- 234.03835 178.1
[M+Na-2H]- 195.99917 136.6
[M]+ 175.02395 125.7
[M]- 175.02505 125.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe