CID 201965

3,5-dipropylsalicylic acid methyl ester

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

0
Patents

236.14125 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.14853 154.3
[M+Na]+ 259.13047 161.9
[M-H]- 235.13397 156.8
[M+NH4]+ 254.17507 172.2
[M+K]+ 275.10441 159.5
[M+H-H2O]+ 219.13851 148.4
[M+HCOO]- 281.13945 175.6
[M+CH3COO]- 295.15510 192.7
[M+Na-2H]- 257.11592 156.1
[M]+ 236.14070 158.3
[M]- 236.14180 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