CID 89177

(4-formylphenoxy)acetic acid

Structural Information

Molecular Formula
C9H8O4
SMILES
C1=CC(=CC=C1C=O)OCC(=O)O
InChI
InChI=1S/C9H8O4/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-5H,6H2,(H,11,12)
InChIKey
OYNIIKHNXNPSAG-UHFFFAOYSA-N
Compound name
2-(4-formylphenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

890
Patents

180.04225 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.049526 133.8
[M+Na]+ 203.031468 141.8
[M-H]- 179.034974 136.4
[M+NH4]+ 198.076073 153.0
[M+K]+ 219.005408 140.4
[M+H-H2O]+ 163.039510 128.2
[M+HCOO]- 225.040451 157.2
[M+CH3COO]- 239.056101 177.1
[M+Na-2H]- 201.016916 139.7
[M]+ 180.04170142 136.0
[M]- 180.04279858 136.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe