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]+ 243.960386 141.5
[M+Na]+ 265.942328 154.0
[M-H]- 241.945834 148.6
[M+NH4]+ 260.986933 162.4
[M+K]+ 281.916268 139.6
[M+H-H2O]+ 225.950370 145.7
[M+HCOO]- 287.951311 165.2
[M+CH3COO]- 301.966961 184.5
[M+Na-2H]- 263.927776 149.8
[M]+ 242.95256142 160.9
[M]- 242.95365858 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.