CID 28851

Brn 2403264

Structural Information

Molecular Formula
C18H15ClF3NO4
SMILES
CCC(C(=O)O)OC1=C(C=C(C=C1)Cl)NC(=O)C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C18H15ClF3NO4/c1-2-14(17(25)26)27-15-7-6-12(19)9-13(15)23-16(24)10-4-3-5-11(8-10)18(20,21)22/h3-9,14H,2H2,1H3,(H,23,24)(H,25,26)
InChIKey
YMUUKELKTDCYSV-UHFFFAOYSA-N
Compound name
2-[4-chloro-2-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.06418 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.07146 184.9
[M+Na]+ 424.05340 192.1
[M-H]- 400.05690 186.6
[M+NH4]+ 419.09800 195.6
[M+K]+ 440.02734 186.9
[M+H-H2O]+ 384.06144 175.7
[M+HCOO]- 446.06238 196.6
[M+CH3COO]- 460.07803 220.1
[M+Na-2H]- 422.03885 184.2
[M]+ 401.06363 185.1
[M]- 401.06473 185.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.