CID 21935905

605680-37-3

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

30
Patents

205.0739 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.08118 148.0
[M+Na]+ 228.06312 157.3
[M-H]- 204.06662 150.3
[M+NH4]+ 223.10772 164.5
[M+K]+ 244.03706 155.1
[M+H-H2O]+ 188.07116 136.2
[M+HCOO]- 250.07210 165.4
[M+CH3COO]- 264.08775 195.5
[M+Na-2H]- 226.04857 152.7
[M]+ 205.07335 144.3
[M]- 205.07445 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