CID 51344

Sgd 91-75

Structural Information

Molecular Formula
C19H21ClO3
SMILES
CCC(C)(C(=O)OC)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C19H21ClO3/c1-4-19(2,18(21)22-3)23-17-11-7-15(8-12-17)13-14-5-9-16(20)10-6-14/h5-12H,4,13H2,1-3H3
InChIKey
PVKLQBZRXYIJTR-UHFFFAOYSA-N
Compound name
methyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

332.11792 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.12520 177.4
[M+Na]+ 355.10714 184.9
[M-H]- 331.11064 184.0
[M+NH4]+ 350.15174 192.2
[M+K]+ 371.08108 180.2
[M+H-H2O]+ 315.11518 170.4
[M+HCOO]- 377.11612 193.8
[M+CH3COO]- 391.13177 208.7
[M+Na-2H]- 353.09259 180.6
[M]+ 332.11737 183.8
[M]- 332.11847 183.8
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