CID 487805

Benzoic acid, 4-[5-(cyanomethyl)-2,3-dimethoxyphenoxy]-

Structural Information

Molecular Formula
C17H15NO5
SMILES
COC1=C(C(=CC(=C1)CC#N)OC2=CC=C(C=C2)C(=O)O)OC
InChI
InChI=1S/C17H15NO5/c1-21-14-9-11(7-8-18)10-15(16(14)22-2)23-13-5-3-12(4-6-13)17(19)20/h3-6,9-10H,7H2,1-2H3,(H,19,20)
InChIKey
WDOFLTOUALVWLE-UHFFFAOYSA-N
Compound name
4-[5-(cyanomethyl)-2,3-dimethoxyphenoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.09503 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.10231 171.7
[M+Na]+ 336.08425 181.8
[M-H]- 312.08775 176.4
[M+NH4]+ 331.12885 184.1
[M+K]+ 352.05819 177.9
[M+H-H2O]+ 296.09229 157.6
[M+HCOO]- 358.09323 190.1
[M+CH3COO]- 372.10888 214.7
[M+Na-2H]- 334.06970 173.3
[M]+ 313.09448 171.4
[M]- 313.09558 171.4
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

No patent data available for this compound.