CID 22485692

3-bromo-2-methyl-6-nitrobenzaldehyde

Structural Information

Molecular Formula
C8H6BrNO3
SMILES
CC1=C(C=CC(=C1C=O)[N+](=O)[O-])Br
InChI
InChI=1S/C8H6BrNO3/c1-5-6(4-11)8(10(12)13)3-2-7(5)9/h2-4H,1H3
InChIKey
LMQABMOFTGCXHW-UHFFFAOYSA-N
Compound name
3-bromo-2-methyl-6-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

242.95311 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.96039 143.7
[M+Na]+ 265.94233 148.2
[M+NH4]+ 260.98693 148.2
[M+K]+ 281.91627 150.4
[M-H]- 241.94583 145.1
[M+Na-2H]- 263.92778 146.6
[M]+ 242.95256 143.5
[M]- 242.95366 143.5
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