CID 3066832

Propanoic acid, 2-methyl-2-(3-pentadecylphenoxy)-

Structural Information

Molecular Formula
C25H42O3
SMILES
CCCCCCCCCCCCCCCC1=CC(=CC=C1)OC(C)(C)C(=O)O
InChI
InChI=1S/C25H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-20-23(21-22)28-25(2,3)24(26)27/h17,19-21H,4-16,18H2,1-3H3,(H,26,27)
InChIKey
SQSAOEAQCNWNBE-UHFFFAOYSA-N
Compound name
2-methyl-2-(3-pentadecylphenoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

390.3134 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.320676 205.7
[M+Na]+ 413.302618 207.0
[M-H]- 389.306124 205.4
[M+NH4]+ 408.347223 216.5
[M+K]+ 429.276558 202.3
[M+H-H2O]+ 373.310660 197.7
[M+HCOO]- 435.311601 221.6
[M+CH3COO]- 449.327251 224.1
[M+Na-2H]- 411.288066 203.7
[M]+ 390.31285142 212.4
[M]- 390.31394858 212.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe