CID 49016

Ethyl 4-(2,3-dihydroxypropoxy)benzoate

Structural Information

Molecular Formula
C12H16O5
SMILES
CCOC(=O)C1=CC=C(C=C1)OCC(CO)O
InChI
InChI=1S/C12H16O5/c1-2-16-12(15)9-3-5-11(6-4-9)17-8-10(14)7-13/h3-6,10,13-14H,2,7-8H2,1H3
InChIKey
RHZUJSCGWUGANM-UHFFFAOYSA-N
Compound name
ethyl 4-(2,3-dihydroxypropoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

240.09978 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.107056 153.0
[M+Na]+ 263.088998 158.6
[M-H]- 239.092504 153.6
[M+NH4]+ 258.133603 169.0
[M+K]+ 279.062938 157.4
[M+H-H2O]+ 223.097040 146.7
[M+HCOO]- 285.097981 172.8
[M+CH3COO]- 299.113631 186.8
[M+Na-2H]- 261.074446 155.4
[M]+ 240.09923142 155.7
[M]- 240.10032858 155.7
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