CID 201965

Methyl 2-hydroxy-3,5-dipropylbenzoate

Structural Information

Molecular Formula
C14H20O3
SMILES
CCCC1=CC(=C(C(=C1)C(=O)OC)O)CCC
InChI
InChI=1S/C14H20O3/c1-4-6-10-8-11(7-5-2)13(15)12(9-10)14(16)17-3/h8-9,15H,4-7H2,1-3H3
InChIKey
PJHWTOOMSVLOFY-UHFFFAOYSA-N
Compound name
methyl 2-hydroxy-3,5-dipropylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

236.14125 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.148526 154.3
[M+Na]+ 259.130468 161.9
[M-H]- 235.133974 156.8
[M+NH4]+ 254.175073 172.2
[M+K]+ 275.104408 159.5
[M+H-H2O]+ 219.138510 148.4
[M+HCOO]- 281.139451 175.6
[M+CH3COO]- 295.155101 192.7
[M+Na-2H]- 257.115916 156.1
[M]+ 236.14070142 158.3
[M]- 236.14179858 158.3
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