CID 112547

63059-55-2

Structural Information

Molecular Formula
C22H35ClO2
SMILES
CCCCC(C(=O)Cl)OC1=C(C=C(C=C1)C(C)(C)CC)C(C)(C)CC
InChI
InChI=1S/C22H35ClO2/c1-8-11-12-19(20(23)24)25-18-14-13-16(21(4,5)9-2)15-17(18)22(6,7)10-3/h13-15,19H,8-12H2,1-7H3
InChIKey
LRKLDHJJKJBSIP-UHFFFAOYSA-N
Compound name
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

366.23254 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.23982 191.1
[M+Na]+ 389.22176 196.3
[M-H]- 365.22526 193.9
[M+NH4]+ 384.26636 205.2
[M+K]+ 405.19570 191.7
[M+H-H2O]+ 349.22980 185.6
[M+HCOO]- 411.23074 202.4
[M+CH3COO]- 425.24639 221.9
[M+Na-2H]- 387.20721 190.2
[M]+ 366.23199 198.7
[M]- 366.23309 198.7
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