CID 3861220

3-bromo-5-chloro-4-methoxybenzaldehyde

Structural Information

Molecular Formula
C8H6BrClO2
SMILES
COC1=C(C=C(C=C1Br)C=O)Cl
InChI
InChI=1S/C8H6BrClO2/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-4H,1H3
InChIKey
JUDGICQPFOAWBS-UHFFFAOYSA-N
Compound name
3-bromo-5-chloro-4-methoxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

247.92397 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.93125 137.3
[M+Na]+ 270.91319 152.2
[M-H]- 246.91669 144.5
[M+NH4]+ 265.95779 159.9
[M+K]+ 286.88713 139.9
[M+H-H2O]+ 230.92123 138.9
[M+HCOO]- 292.92217 155.9
[M+CH3COO]- 306.93782 188.9
[M+Na-2H]- 268.89864 144.9
[M]+ 247.92342 160.4
[M]- 247.92452 160.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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