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]+ 220.09682 148.8
[M+Na]+ 242.07876 157.5
[M-H]- 218.08226 150.6
[M+NH4]+ 237.12336 164.6
[M+K]+ 258.05270 154.4
[M+H-H2O]+ 202.08680 136.2
[M+HCOO]- 264.08774 167.3
[M+CH3COO]- 278.10339 197.9
[M+Na-2H]- 240.06421 152.6
[M]+ 219.08899 145.9
[M]- 219.09009 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