CID 15578

Mcpa-butyl

Structural Information

Molecular Formula
C13H17ClO3
SMILES
CCCCOC(=O)COC1=C(C=C(C=C1)Cl)C
InChI
InChI=1S/C13H17ClO3/c1-3-4-7-16-13(15)9-17-12-6-5-11(14)8-10(12)2/h5-6,8H,3-4,7,9H2,1-2H3
InChIKey
PKRRSPSPRIGHQE-UHFFFAOYSA-N
Compound name
butyl 2-(4-chloro-2-methylphenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

120
References

1436
Patents

256.0866 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.09388 155.4
[M+Na]+ 279.07582 163.8
[M-H]- 255.07932 159.0
[M+NH4]+ 274.12042 173.8
[M+K]+ 295.04976 160.4
[M+H-H2O]+ 239.08386 150.0
[M+HCOO]- 301.08480 174.1
[M+CH3COO]- 315.10045 194.8
[M+Na-2H]- 277.06127 158.5
[M]+ 256.08605 162.5
[M]- 256.08715 162.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe