CID 102401880

936021-98-6

Structural Information

Molecular Formula
C17H24O5
SMILES
CC(CCCOC(=O)C1=CC=CC=C1C(=O)O)CCC(C)O
InChI
InChI=1S/C17H24O5/c1-12(9-10-13(2)18)6-5-11-22-17(21)15-8-4-3-7-14(15)16(19)20/h3-4,7-8,12-13,18H,5-6,9-11H2,1-2H3,(H,19,20)
InChIKey
RWCHSWLUPRJYEX-UHFFFAOYSA-N
Compound name
2-(7-hydroxy-4-methyloctoxy)carbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.16238 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.169656 174.6
[M+Na]+ 331.151598 177.8
[M-H]- 307.155104 174.4
[M+NH4]+ 326.196203 187.5
[M+K]+ 347.125538 176.0
[M+H-H2O]+ 291.159640 167.7
[M+HCOO]- 353.160581 190.9
[M+CH3COO]- 367.176231 202.8
[M+Na-2H]- 329.137046 172.0
[M]+ 308.16183142 177.2
[M]- 308.16292858 177.2
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

No patent data available for this compound.