CID 11127762

3-nitro-4-(trifluoromethyl)benzaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

219.01433 Da
Monoisotopic Mass

2.1
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

No literature data available for this compound.

Patent stripe

patents stripe