CID 45792449

4-(difluoromethoxy)-3-methoxy-2-nitrobenzaldehyde

Structural Information

Molecular Formula
C9H7F2NO5
SMILES
COC1=C(C=CC(=C1[N+](=O)[O-])C=O)OC(F)F
InChI
InChI=1S/C9H7F2NO5/c1-16-8-6(17-9(10)11)3-2-5(4-13)7(8)12(14)15/h2-4,9H,1H3
InChIKey
JTLBNEDECXLTEJ-UHFFFAOYSA-N
Compound name
4-(difluoromethoxy)-3-methoxy-2-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.02924 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.03652 144.7
[M+Na]+ 270.01846 153.4
[M-H]- 246.02196 146.4
[M+NH4]+ 265.06306 161.4
[M+K]+ 285.99240 148.4
[M+H-H2O]+ 230.02650 141.5
[M+HCOO]- 292.02744 168.1
[M+CH3COO]- 306.04309 187.5
[M+Na-2H]- 268.00391 149.7
[M]+ 247.02869 145.2
[M]- 247.02979 145.2
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.