CID 521798

57153-18-1

Structural Information

Molecular Formula
C12H15ClO3
SMILES
CC1=C(C=CC(=C1)Cl)OCCCC(=O)OC
InChI
InChI=1S/C12H15ClO3/c1-9-8-10(13)5-6-11(9)16-7-3-4-12(14)15-2/h5-6,8H,3-4,7H2,1-2H3
InChIKey
FWDQLSHRVKQKBS-UHFFFAOYSA-N
Compound name
methyl 4-(4-chloro-2-methylphenoxy)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2024
Patents

242.07097 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.07825 150.6
[M+Na]+ 265.06019 159.5
[M-H]- 241.06369 154.4
[M+NH4]+ 260.10479 169.6
[M+K]+ 281.03413 156.4
[M+H-H2O]+ 225.06823 145.5
[M+HCOO]- 287.06917 169.6
[M+CH3COO]- 301.08482 191.8
[M+Na-2H]- 263.04564 154.3
[M]+ 242.07042 157.4
[M]- 242.07152 157.4
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

No patent data available for this compound.