CID 3054658

Brn 3002401

Structural Information

Molecular Formula
C21H25ClO3
SMILES
CCC(C)(C(=O)OC(C)C)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C21H25ClO3/c1-5-21(4,20(23)24-15(2)3)25-19-12-8-17(9-13-19)14-16-6-10-18(22)11-7-16/h6-13,15H,5,14H2,1-4H3
InChIKey
GVEPNLRCNPVGRY-UHFFFAOYSA-N
Compound name
propan-2-yl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

360.14923 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.15651 185.7
[M+Na]+ 383.13845 192.0
[M-H]- 359.14195 192.0
[M+NH4]+ 378.18305 199.4
[M+K]+ 399.11239 187.5
[M+H-H2O]+ 343.14649 178.5
[M+HCOO]- 405.14743 200.5
[M+CH3COO]- 419.16308 215.5
[M+Na-2H]- 381.12390 186.8
[M]+ 360.14868 192.3
[M]- 360.14978 192.3
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