CID 3055865

Brn 4531349

Structural Information

Molecular Formula
C25H41ClO3
SMILES
CCCCCCCCCCCCCCCC1=C(C=CC(=C1)OC(C)(C)C(=O)O)Cl
InChI
InChI=1S/C25H41ClO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20-22(18-19-23(21)26)29-25(2,3)24(27)28/h18-20H,4-17H2,1-3H3,(H,27,28)
InChIKey
MVFKOJJMMPJFQQ-UHFFFAOYSA-N
Compound name
2-(4-chloro-3-pentadecylphenoxy)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.2744 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.28168 210.7
[M+Na]+ 447.26362 213.7
[M-H]- 423.26712 210.8
[M+NH4]+ 442.30822 221.4
[M+K]+ 463.23756 207.1
[M+H-H2O]+ 407.27166 203.7
[M+HCOO]- 469.27260 222.1
[M+CH3COO]- 483.28825 228.7
[M+Na-2H]- 445.24907 207.7
[M]+ 424.27385 219.9
[M]- 424.27495 219.9
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.