CID 33540

Mcpa-isooctyl

Structural Information

Molecular Formula
C17H25ClO3
SMILES
CC1=C(C=CC(=C1)Cl)OCC(=O)OCCCCCC(C)C
InChI
InChI=1S/C17H25ClO3/c1-13(2)7-5-4-6-10-20-17(19)12-21-16-9-8-15(18)11-14(16)3/h8-9,11,13H,4-7,10,12H2,1-3H3
InChIKey
PDIYKJRLQHHRAG-UHFFFAOYSA-N
Compound name
6-methylheptyl 2-(4-chloro-2-methylphenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

668
Patents

312.14923 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.15651 174.0
[M+Na]+ 335.13845 180.4
[M-H]- 311.14195 176.9
[M+NH4]+ 330.18305 190.0
[M+K]+ 351.11239 176.5
[M+H-H2O]+ 295.14649 168.0
[M+HCOO]- 357.14743 190.3
[M+CH3COO]- 371.16308 207.5
[M+Na-2H]- 333.12390 173.7
[M]+ 312.14868 182.0
[M]- 312.14978 182.0
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