CID 598100

Mecoprop-isooctyl

Structural Information

Molecular Formula
C18H27ClO3
SMILES
CC1=C(C=CC(=C1)Cl)OC(C)C(=O)OCCCCCC(C)C
InChI
InChI=1S/C18H27ClO3/c1-13(2)8-6-5-7-11-21-18(20)15(4)22-17-10-9-16(19)12-14(17)3/h9-10,12-13,15H,5-8,11H2,1-4H3
InChIKey
QSERAAUJOZXWGA-UHFFFAOYSA-N
Compound name
6-methylheptyl 2-(4-chloro-2-methylphenoxy)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1350
Patents

326.1649 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.17218 178.2
[M+Na]+ 349.15412 184.0
[M-H]- 325.15762 181.1
[M+NH4]+ 344.19872 193.6
[M+K]+ 365.12806 180.4
[M+H-H2O]+ 309.16216 172.2
[M+HCOO]- 371.16310 193.3
[M+CH3COO]- 385.17875 211.3
[M+Na-2H]- 347.13957 176.3
[M]+ 326.16435 186.0
[M]- 326.16545 186.0
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