CID 46171

63990-57-8

Structural Information

Molecular Formula
C18H27ClO2
SMILES
CCCC(C)C1=CC(=C(C=C1)OCC(=O)Cl)C(C)CCC
InChI
InChI=1S/C18H27ClO2/c1-5-7-13(3)15-9-10-17(21-12-18(19)20)16(11-15)14(4)8-6-2/h9-11,13-14H,5-8,12H2,1-4H3
InChIKey
NGNBDVOYPDDBFK-UHFFFAOYSA-N
Compound name
2-[2,4-di(pentan-2-yl)phenoxy]acetyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19761
Patents

310.16995 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.17723 175.0
[M+Na]+ 333.15917 180.8
[M-H]- 309.16267 177.9
[M+NH4]+ 328.20377 191.1
[M+K]+ 349.13311 176.6
[M+H-H2O]+ 293.16721 169.2
[M+HCOO]- 355.16815 189.8
[M+CH3COO]- 369.18380 210.0
[M+Na-2H]- 331.14462 173.0
[M]+ 310.16940 181.5
[M]- 310.17050 181.5
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