CID 28398367

2-[4-(3-cyanopropoxy)phenyl]acetic acid

Structural Information

Molecular Formula
C12H13NO3
SMILES
C1=CC(=CC=C1CC(=O)O)OCCCC#N
InChI
InChI=1S/C12H13NO3/c13-7-1-2-8-16-11-5-3-10(4-6-11)9-12(14)15/h3-6H,1-2,8-9H2,(H,14,15)
InChIKey
BPRQDQVRHMVLRF-UHFFFAOYSA-N
Compound name
2-[4-(3-cyanopropoxy)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

219.08954 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.096816 148.8
[M+Na]+ 242.078758 157.5
[M-H]- 218.082264 150.6
[M+NH4]+ 237.123363 164.6
[M+K]+ 258.052698 154.4
[M+H-H2O]+ 202.086800 136.2
[M+HCOO]- 264.087741 167.3
[M+CH3COO]- 278.103391 197.9
[M+Na-2H]- 240.064206 152.6
[M]+ 219.08899142 145.9
[M]- 219.09008858 145.9
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