CID 539215

2-propoxybenzoic acid

Structural Information

Molecular Formula
C10H12O3
SMILES
CCCOC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C10H12O3/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
InChIKey
OXOWWPXTTOCKKU-UHFFFAOYSA-N
Compound name
2-propoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2054
Patents

180.07864 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 137.0
[M+Na]+ 203.06786 144.4
[M-H]- 179.07136 139.5
[M+NH4]+ 198.11246 156.4
[M+K]+ 219.04180 142.9
[M+H-H2O]+ 163.07590 131.4
[M+HCOO]- 225.07684 159.7
[M+CH3COO]- 239.09249 178.9
[M+Na-2H]- 201.05331 142.3
[M]+ 180.07809 138.8
[M]- 180.07919 138.8
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