CID 3016554

50772-29-7

Structural Information

Molecular Formula
C20H31ClO2
SMILES
CCC(C)(C)C1=CC(=C(C=C1)OCCCC(=O)Cl)C(C)(C)CC
InChI
InChI=1S/C20H31ClO2/c1-7-19(3,4)15-11-12-17(23-13-9-10-18(21)22)16(14-15)20(5,6)8-2/h11-12,14H,7-10,13H2,1-6H3
InChIKey
WBQWCMNVBGTAAM-UHFFFAOYSA-N
Compound name
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

338.20126 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.20854 183.3
[M+Na]+ 361.19048 189.6
[M-H]- 337.19398 186.3
[M+NH4]+ 356.23508 198.5
[M+K]+ 377.16442 184.9
[M+H-H2O]+ 321.19852 177.9
[M+HCOO]- 383.19946 196.2
[M+CH3COO]- 397.21511 215.2
[M+Na-2H]- 359.17593 184.5
[M]+ 338.20071 190.7
[M]- 338.20181 190.7
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