CID 51346

Sgd 89-75

Structural Information

Molecular Formula
C22H27ClO3
SMILES
CCCCOC(=O)C(C)(CC)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C22H27ClO3/c1-4-6-15-25-21(24)22(3,5-2)26-20-13-9-18(10-14-20)16-17-7-11-19(23)12-8-17/h7-14H,4-6,15-16H2,1-3H3
InChIKey
HHMPRXFCUIAVFM-UHFFFAOYSA-N
Compound name
butyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

374.1649 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.17218 191.5
[M+Na]+ 397.15412 197.6
[M-H]- 373.15762 197.4
[M+NH4]+ 392.19872 204.5
[M+K]+ 413.12806 192.2
[M+H-H2O]+ 357.16216 183.7
[M+HCOO]- 419.16310 206.8
[M+CH3COO]- 433.17875 217.5
[M+Na-2H]- 395.13957 193.0
[M]+ 374.16435 198.8
[M]- 374.16545 198.8
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