CID 11160305

2-nitro-4-(trifluoromethyl)benzaldehyde

Structural Information

Molecular Formula
C8H4F3NO3
SMILES
C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])C=O
InChI
InChI=1S/C8H4F3NO3/c9-8(10,11)6-2-1-5(4-13)7(3-6)12(14)15/h1-4H
InChIKey
CTSYMGKKRHIYIH-UHFFFAOYSA-N
Compound name
2-nitro-4-(trifluoromethyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

244
Patents

219.01433 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.02161 136.6
[M+Na]+ 242.00355 146.1
[M-H]- 218.00705 137.2
[M+NH4]+ 237.04815 154.6
[M+K]+ 257.97749 139.8
[M+H-H2O]+ 202.01159 133.6
[M+HCOO]- 264.01253 158.5
[M+CH3COO]- 278.02818 180.7
[M+Na-2H]- 239.98900 144.4
[M]+ 219.01378 132.5
[M]- 219.01488 132.5
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