CID 21847016

2,6-dimethyl-3-nitrobenzaldehyde

Structural Information

Molecular Formula
C9H9NO3
SMILES
CC1=C(C(=C(C=C1)[N+](=O)[O-])C)C=O
InChI
InChI=1S/C9H9NO3/c1-6-3-4-9(10(12)13)7(2)8(6)5-11/h3-5H,1-2H3
InChIKey
UUDATMQRVSHPJK-UHFFFAOYSA-N
Compound name
2,6-dimethyl-3-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

179.05824 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06552 133.9
[M+Na]+ 202.04746 143.3
[M-H]- 178.05096 138.6
[M+NH4]+ 197.09206 153.9
[M+K]+ 218.02140 137.7
[M+H-H2O]+ 162.05550 133.3
[M+HCOO]- 224.05644 160.2
[M+CH3COO]- 238.07209 177.0
[M+Na-2H]- 200.03291 141.1
[M]+ 179.05769 134.7
[M]- 179.05879 134.7
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