CID 3032661

3-(3-hydroxypropoxy)propyl salicylate

Structural Information

Molecular Formula
C13H18O5
SMILES
C1=CC=C(C(=C1)C(=O)OCCCOCCCO)O
InChI
InChI=1S/C13H18O5/c14-7-3-8-17-9-4-10-18-13(16)11-5-1-2-6-12(11)15/h1-2,5-6,14-15H,3-4,7-10H2
InChIKey
MCMYXBUPCAZMFP-UHFFFAOYSA-N
Compound name
3-(3-hydroxypropoxy)propyl 2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

254.11542 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.122696 157.3
[M+Na]+ 277.104638 162.7
[M-H]- 253.108144 157.6
[M+NH4]+ 272.149243 172.8
[M+K]+ 293.078578 160.7
[M+H-H2O]+ 237.112680 150.6
[M+HCOO]- 299.113621 177.8
[M+CH3COO]- 313.129271 188.9
[M+Na-2H]- 275.090086 160.5
[M]+ 254.11487142 161.0
[M]- 254.11596858 161.0
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