CID 5277025

Schembl11948648

Structural Information

Molecular Formula
C19H16BrNO4
SMILES
C1=CC(=CC(=C1)Br)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CCO
InChI
InChI=1S/C19H16BrNO4/c20-14-3-1-2-12(9-14)8-13-4-5-17-15(10-13)18(23)16(19(24)25)11-21(17)6-7-22/h1-5,9-11,22H,6-8H2,(H,24,25)
InChIKey
REIJCICMBZQLCF-UHFFFAOYSA-N
Compound name
6-[(3-bromophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

401.02628 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.03356 183.7
[M+Na]+ 424.01550 194.7
[M-H]- 400.01900 190.1
[M+NH4]+ 419.06010 196.9
[M+K]+ 439.98944 181.8
[M+H-H2O]+ 384.02354 181.5
[M+HCOO]- 446.02448 199.2
[M+CH3COO]- 460.04013 214.5
[M+Na-2H]- 422.00095 187.4
[M]+ 401.02573 203.9
[M]- 401.02683 203.9
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

patents stripe