CID 122335

Efaproxiral

Structural Information

Molecular Formula
C20H23NO4
SMILES
CC1=CC(=CC(=C1)NC(=O)CC2=CC=C(C=C2)OC(C)(C)C(=O)O)C
InChI
InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
InChIKey
BNFRJXLZYUTIII-UHFFFAOYSA-N
Compound name
2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

92
References

6005
Patents

341.16272 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.17000 181.1
[M+Na]+ 364.15194 186.5
[M-H]- 340.15544 186.5
[M+NH4]+ 359.19654 193.5
[M+K]+ 380.12588 183.5
[M+H-H2O]+ 324.15998 173.3
[M+HCOO]- 386.16092 200.5
[M+CH3COO]- 400.17657 214.2
[M+Na-2H]- 362.13739 182.5
[M]+ 341.16217 183.4
[M]- 341.16327 183.4
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