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]+ 285.97096 147.1
[M+Na]+ 307.95290 160.5
[M-H]- 283.95640 150.8
[M+NH4]+ 302.99750 164.1
[M+K]+ 323.92684 149.9
[M+H-H2O]+ 267.96094 140.0
[M+HCOO]- 329.96188 166.1
[M+CH3COO]- 343.97753 204.9
[M+Na-2H]- 305.93835 151.8
[M]+ 284.96313 162.0
[M]- 284.96423 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.