CID 130140682

3-bromo-4-methyl-5-nitrobenzaldehyde

Structural Information

Molecular Formula
C8H6BrNO3
SMILES
CC1=C(C=C(C=C1Br)C=O)[N+](=O)[O-]
InChI
InChI=1S/C8H6BrNO3/c1-5-7(9)2-6(4-11)3-8(5)10(12)13/h2-4H,1H3
InChIKey
YBSFVZVAWNYUTC-UHFFFAOYSA-N
Compound name
3-bromo-4-methyl-5-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 141.5
[M+Na]+ 265.94233 154.0
[M-H]- 241.94583 148.6
[M+NH4]+ 260.98693 162.4
[M+K]+ 281.91627 139.6
[M+H-H2O]+ 225.95037 145.7
[M+HCOO]- 287.95131 165.2
[M+CH3COO]- 301.96696 184.5
[M+Na-2H]- 263.92778 149.8
[M]+ 242.95256 160.9
[M]- 242.95366 160.9
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.