CID 21300471

167569-29-1

Structural Information

Molecular Formula
C15H11NO3
SMILES
C1=CC(=CC(=C1)C(=O)O)COC2=CC=C(C=C2)C#N
InChI
InChI=1S/C15H11NO3/c16-9-11-4-6-14(7-5-11)19-10-12-2-1-3-13(8-12)15(17)18/h1-8H,10H2,(H,17,18)
InChIKey
VDGFDFDUGHYYIZ-UHFFFAOYSA-N
Compound name
3-[(4-cyanophenoxy)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

253.0739 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.081176 160.3
[M+Na]+ 276.063118 170.1
[M-H]- 252.066624 164.7
[M+NH4]+ 271.107723 174.6
[M+K]+ 292.037058 164.8
[M+H-H2O]+ 236.071160 146.6
[M+HCOO]- 298.072101 179.0
[M+CH3COO]- 312.087751 203.2
[M+Na-2H]- 274.048566 163.8
[M]+ 253.07335142 156.1
[M]- 253.07444858 156.1
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

patents stripe