CID 2979146

3-bromo-4-(cyanomethoxy)-5-methoxybenzoic acid

Structural Information

Molecular Formula
C10H8BrNO4
SMILES
COC1=C(C(=CC(=C1)C(=O)O)Br)OCC#N
InChI
InChI=1S/C10H8BrNO4/c1-15-8-5-6(10(13)14)4-7(11)9(8)16-3-2-12/h4-5H,3H2,1H3,(H,13,14)
InChIKey
LTLUCQIADVVLMU-UHFFFAOYSA-N
Compound name
3-bromo-4-(cyanomethoxy)-5-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.96368 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.970956 147.1
[M+Na]+ 307.952898 160.5
[M-H]- 283.956404 150.8
[M+NH4]+ 302.997503 164.1
[M+K]+ 323.926838 149.9
[M+H-H2O]+ 267.960940 140.0
[M+HCOO]- 329.961881 166.1
[M+CH3COO]- 343.977531 204.9
[M+Na-2H]- 305.938346 151.8
[M]+ 284.96313142 162.0
[M]- 284.96422858 162.0
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.