CID 370211

Nsc642955

Structural Information

Molecular Formula
C19H12Br3NO3
SMILES
CC(=O)OC1=C(C=CC2=CC(=C(N=C21)C(=O)C3=CC=CC=C3)C(Br)Br)Br
InChI
InChI=1S/C19H12Br3NO3/c1-10(24)26-18-14(20)8-7-12-9-13(19(21)22)16(23-15(12)18)17(25)11-5-3-2-4-6-11/h2-9,19H,1H3
InChIKey
MWPNXALXXPXCAO-UHFFFAOYSA-N
Compound name
[2-benzoyl-7-bromo-3-(dibromomethyl)quinolin-8-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.83673 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.84401 171.2
[M+Na]+ 561.82595 176.7
[M-H]- 537.82945 177.6
[M+NH4]+ 556.87055 181.2
[M+K]+ 577.79989 163.4
[M+H-H2O]+ 521.83399 185.3
[M+HCOO]- 583.83493 178.2
[M+CH3COO]- 597.85058 238.4
[M+Na-2H]- 559.81140 173.3
[M]+ 538.83618 213.0
[M]- 538.83728 213.0
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.