CID 170393

Butanoyl chloride, 2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-

Structural Information

Molecular Formula
C20H31ClO2
SMILES
CCC(C(=O)Cl)OC1=C(C=C(C=C1)C(C)(C)CC)C(C)(C)CC
InChI
InChI=1S/C20H31ClO2/c1-8-16(18(21)22)23-17-12-11-14(19(4,5)9-2)13-15(17)20(6,7)10-3/h11-13,16H,8-10H2,1-7H3
InChIKey
WHZZJRDDIPKYMV-UHFFFAOYSA-N
Compound name
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoyl chloride
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

148
Patents

338.20126 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.20854 181.6
[M+Na]+ 361.19048 187.7
[M-H]- 337.19398 184.8
[M+NH4]+ 356.23508 196.9
[M+K]+ 377.16442 183.6
[M+H-H2O]+ 321.19852 176.6
[M+HCOO]- 383.19946 193.7
[M+CH3COO]- 397.21511 216.0
[M+Na-2H]- 359.17593 181.9
[M]+ 338.20071 188.6
[M]- 338.20181 188.6
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