CID 54680034

Nsc233980

Structural Information

Molecular Formula
C15H13BrNO5
SMILES
COC(=O)/C(=C(\C(=O)OC)/O)/[N+]1=CC(=CC2=CC=CC=C21)Br
InChI
InChI=1S/C15H12BrNO5/c1-21-14(19)12(13(18)15(20)22-2)17-8-10(16)7-9-5-3-4-6-11(9)17/h3-8H,1-2H3/p+1
InChIKey
SEFXSSZLEGPXFR-UHFFFAOYSA-O
Compound name
dimethyl (Z)-2-(3-bromoquinolin-1-ium-1-yl)-3-hydroxybut-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.9977 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.00498 174.1
[M+Na]+ 388.98692 183.3
[M-H]- 364.99042 178.7
[M+NH4]+ 384.03152 188.8
[M+K]+ 404.96086 168.0
[M+H-H2O]+ 348.99496 175.4
[M+HCOO]- 410.99590 188.7
[M+CH3COO]- 425.01155 200.4
[M+Na-2H]- 386.97237 179.2
[M]+ 365.99715 193.9
[M]- 365.99825 193.9
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

No patent data available for this compound.