CID 118704160

1227579-95-4

Structural Information

Molecular Formula
C7H3BrF3NO
SMILES
C1=CN=C(C(=C1C(F)(F)F)C=O)Br
InChI
InChI=1S/C7H3BrF3NO/c8-6-4(3-13)5(1-2-12-6)7(9,10)11/h1-3H
InChIKey
SQNFQCXEARYECG-UHFFFAOYSA-N
Compound name
2-bromo-4-(trifluoromethyl)pyridine-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.93501 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.94229 142.2
[M+Na]+ 275.92423 156.2
[M-H]- 251.92773 144.3
[M+NH4]+ 270.96883 162.1
[M+K]+ 291.89817 144.6
[M+H-H2O]+ 235.93227 140.2
[M+HCOO]- 297.93321 159.6
[M+CH3COO]- 311.94886 189.4
[M+Na-2H]- 273.90968 149.7
[M]+ 252.93446 158.0
[M]- 252.93556 158.0
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.