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]+ 309.16966 174.6
[M+Na]+ 331.15160 177.8
[M-H]- 307.15510 174.4
[M+NH4]+ 326.19620 187.5
[M+K]+ 347.12554 176.0
[M+H-H2O]+ 291.15964 167.7
[M+HCOO]- 353.16058 190.9
[M+CH3COO]- 367.17623 202.8
[M+Na-2H]- 329.13705 172.0
[M]+ 308.16183 177.2
[M]- 308.16293 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.