CID 21935905

2-(3-cyanophenoxy)-2-methylpropanoic acid

Structural Information

Molecular Formula
C11H11NO3
SMILES
CC(C)(C(=O)O)OC1=CC=CC(=C1)C#N
InChI
InChI=1S/C11H11NO3/c1-11(2,10(13)14)15-9-5-3-4-8(6-9)7-12/h3-6H,1-2H3,(H,13,14)
InChIKey
AVHGDSZXILUJGC-UHFFFAOYSA-N
Compound name
2-(3-cyanophenoxy)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

205.0739 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.081176 148.0
[M+Na]+ 228.063118 157.3
[M-H]- 204.066624 150.3
[M+NH4]+ 223.107723 164.5
[M+K]+ 244.037058 155.1
[M+H-H2O]+ 188.071160 136.2
[M+HCOO]- 250.072101 165.4
[M+CH3COO]- 264.087751 195.5
[M+Na-2H]- 226.048566 152.7
[M]+ 205.07335142 144.3
[M]- 205.07444858 144.3
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