CID 112508

62609-88-5

Structural Information

Molecular Formula
C25H41ClO2
SMILES
CCCCCCCCCCCCCCCC1=CC(=CC=C1)OC(CC)C(=O)Cl
InChI
InChI=1S/C25H41ClO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-20-23(21-22)28-24(4-2)25(26)27/h17,19-21,24H,3-16,18H2,1-2H3
InChIKey
ZTVBCGCJXWTUIA-UHFFFAOYSA-N
Compound name
2-(3-pentadecylphenoxy)butanoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

408.2795 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.28678 208.7
[M+Na]+ 431.26872 210.7
[M-H]- 407.27222 209.5
[M+NH4]+ 426.31332 220.3
[M+K]+ 447.24266 204.1
[M+H-H2O]+ 391.27676 200.8
[M+HCOO]- 453.27770 222.0
[M+CH3COO]- 467.29335 228.5
[M+Na-2H]- 429.25417 204.6
[M]+ 408.27895 217.8
[M]- 408.28005 217.8
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

patents stripe