CID 93128

Mcpa-2-ethylhexyl

Structural Information

Molecular Formula
C17H25ClO3
SMILES
CCCCC(CC)COC(=O)COC1=C(C=C(C=C1)Cl)C
InChI
InChI=1S/C17H25ClO3/c1-4-6-7-14(5-2)11-21-17(19)12-20-16-9-8-15(18)10-13(16)3/h8-10,14H,4-7,11-12H2,1-3H3
InChIKey
IDGRPSMONFWWEK-UHFFFAOYSA-N
Compound name
2-ethylhexyl 2-(4-chloro-2-methylphenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

2369
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