CID 13423286

4-(3-hydroxypropoxy)benzoic acid

Structural Information

Molecular Formula
C10H12O4
SMILES
C1=CC(=CC=C1C(=O)O)OCCCO
InChI
InChI=1S/C10H12O4/c11-6-1-7-14-9-4-2-8(3-5-9)10(12)13/h2-5,11H,1,6-7H2,(H,12,13)
InChIKey
MYGMROGVZNOWMY-UHFFFAOYSA-N
Compound name
4-(3-hydroxypropoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

196.07356 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.08084 140.6
[M+Na]+ 219.06278 147.4
[M-H]- 195.06628 141.5
[M+NH4]+ 214.10738 158.5
[M+K]+ 235.03672 145.5
[M+H-H2O]+ 179.07082 134.9
[M+HCOO]- 241.07176 161.9
[M+CH3COO]- 255.08741 178.4
[M+Na-2H]- 217.04823 145.3
[M]+ 196.07301 141.9
[M]- 196.07411 141.9
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