CID 3059620

Brn 6009671

Structural Information

Molecular Formula
C18H18F3NO6
SMILES
C1=CC(=C(C=C1NC2=C(C=C(C=C2)O)C(=O)OCCOCCO)C(F)(F)F)O
InChI
InChI=1S/C18H18F3NO6/c19-18(20,21)14-9-11(1-4-16(14)25)22-15-3-2-12(24)10-13(15)17(26)28-8-7-27-6-5-23/h1-4,9-10,22-25H,5-8H2
InChIKey
BBCWGYSUBPNWDU-UHFFFAOYSA-N
Compound name
2-(2-hydroxyethoxy)ethyl 5-hydroxy-2-[4-hydroxy-3-(trifluoromethyl)anilino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.1086 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.11588 187.8
[M+Na]+ 424.09782 193.8
[M-H]- 400.10132 186.7
[M+NH4]+ 419.14242 196.3
[M+K]+ 440.07176 189.9
[M+H-H2O]+ 384.10586 177.2
[M+HCOO]- 446.10680 202.7
[M+CH3COO]- 460.12245 216.9
[M+Na-2H]- 422.08327 188.3
[M]+ 401.10805 186.8
[M]- 401.10915 186.8
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.