CID 100039

Clofop-isobutyl

Structural Information

Molecular Formula
C19H21ClO4
SMILES
CC(C)COC(=O)C(C)OC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C19H21ClO4/c1-13(2)12-22-19(21)14(3)23-16-8-10-18(11-9-16)24-17-6-4-15(20)5-7-17/h4-11,13-14H,12H2,1-3H3
InChIKey
XNBRPBFBBCFVEH-UHFFFAOYSA-N
Compound name
2-methylpropyl 2-[4-(4-chlorophenoxy)phenoxy]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

766
Patents

348.11282 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.12010 179.5
[M+Na]+ 371.10204 185.8
[M-H]- 347.10554 185.8
[M+NH4]+ 366.14664 193.3
[M+K]+ 387.07598 182.3
[M+H-H2O]+ 331.11008 172.0
[M+HCOO]- 393.11102 195.8
[M+CH3COO]- 407.12667 212.1
[M+Na-2H]- 369.08749 179.6
[M]+ 348.11227 186.6
[M]- 348.11337 186.6
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