CID 9951995

Bms-223131

Structural Information

Molecular Formula
C18H13ClF3NO3
SMILES
C1=CC2=C(C=C1C(F)(F)F)C(=C(C(=O)N2)CCO)C3=C(C=CC(=C3)Cl)O
InChI
InChI=1S/C18H13ClF3NO3/c19-10-2-4-15(25)13(8-10)16-11(5-6-24)17(26)23-14-3-1-9(7-12(14)16)18(20,21)22/h1-4,7-8,24-25H,5-6H2,(H,23,26)
InChIKey
QESHSZWKJULSAR-UHFFFAOYSA-N
Compound name
4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxyethyl)-6-(trifluoromethyl)-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

29
Patents

383.05362 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.06090 183.3
[M+Na]+ 406.04284 195.1
[M-H]- 382.04634 182.8
[M+NH4]+ 401.08744 194.4
[M+K]+ 422.01678 186.1
[M+H-H2O]+ 366.05088 173.9
[M+HCOO]- 428.05182 191.5
[M+CH3COO]- 442.06747 211.5
[M+Na-2H]- 404.02829 185.5
[M]+ 383.05307 182.2
[M]- 383.05417 182.2
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