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

33
Patents

179.05824 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.065516 133.9
[M+Na]+ 202.047458 143.3
[M-H]- 178.050964 138.6
[M+NH4]+ 197.092063 153.9
[M+K]+ 218.021398 137.7
[M+H-H2O]+ 162.055500 133.3
[M+HCOO]- 224.056441 160.2
[M+CH3COO]- 238.072091 177.0
[M+Na-2H]- 200.032906 141.1
[M]+ 179.05769142 134.7
[M]- 179.05878858 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