CID 71426050

2-fluoro-5-nitro-3-(trifluoromethyl)benzaldehyde

Structural Information

Molecular Formula
C8H3F4NO3
SMILES
C1=C(C=C(C(=C1C=O)F)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C8H3F4NO3/c9-7-4(3-14)1-5(13(15)16)2-6(7)8(10,11)12/h1-3H
InChIKey
CVJUFSOXLQRJDA-UHFFFAOYSA-N
Compound name
2-fluoro-5-nitro-3-(trifluoromethyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

237.0049 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.01218 138.5
[M+Na]+ 259.99412 148.9
[M-H]- 235.99762 138.1
[M+NH4]+ 255.03872 155.9
[M+K]+ 275.96806 142.2
[M+H-H2O]+ 220.00216 134.8
[M+HCOO]- 282.00310 159.3
[M+CH3COO]- 296.01875 184.8
[M+Na-2H]- 257.97957 145.1
[M]+ 237.00435 133.6
[M]- 237.00545 133.6
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