CID 214948

Brn 2759409

Structural Information

Molecular Formula
C19H21ClO3
SMILES
CCC(C)C1=CC(=C(C=C1)OC2=C(C=C(C=C2)C)CC(=O)O)Cl
InChI
InChI=1S/C19H21ClO3/c1-4-13(3)14-6-8-18(16(20)10-14)23-17-7-5-12(2)9-15(17)11-19(21)22/h5-10,13H,4,11H2,1-3H3,(H,21,22)
InChIKey
GXEMWUSHSIBTJU-UHFFFAOYSA-N
Compound name
2-[2-(4-butan-2-yl-2-chlorophenoxy)-5-methylphenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.11792 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.12520 175.8
[M+Na]+ 355.10714 183.9
[M-H]- 331.11064 181.4
[M+NH4]+ 350.15174 190.3
[M+K]+ 371.08108 178.6
[M+H-H2O]+ 315.11518 169.3
[M+HCOO]- 377.11612 191.4
[M+CH3COO]- 391.13177 209.8
[M+Na-2H]- 353.09259 175.2
[M]+ 332.11737 181.1
[M]- 332.11847 181.1
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