CID 3055865

2-(4-chloro-3-pentadecylphenoxy)-2-methylpropanoic acid

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]+ 425.281676 210.7
[M+Na]+ 447.263618 213.7
[M-H]- 423.267124 210.8
[M+NH4]+ 442.308223 221.4
[M+K]+ 463.237558 207.1
[M+H-H2O]+ 407.271660 203.7
[M+HCOO]- 469.272601 222.1
[M+CH3COO]- 483.288251 228.7
[M+Na-2H]- 445.249066 207.7
[M]+ 424.27385142 219.9
[M]- 424.27494858 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.