CID 6447412

Brn 4579918

Structural Information

Molecular Formula
C19H16N2O5S
SMILES
CCN1C2=CC=CC=C2C(=C(C1=O)/C=C/C3=CC=C(S3)[N+](=O)[O-])OC(=O)C
InChI
InChI=1S/C19H16N2O5S/c1-3-20-16-7-5-4-6-14(16)18(26-12(2)22)15(19(20)23)10-8-13-9-11-17(27-13)21(24)25/h4-11H,3H2,1-2H3/b10-8+
InChIKey
QHXGZIYAOARROY-CSKARUKUSA-N
Compound name
[1-ethyl-3-[(E)-2-(5-nitrothiophen-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.078 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.08528 189.7
[M+Na]+ 407.06722 198.5
[M-H]- 383.07072 197.2
[M+NH4]+ 402.11182 202.6
[M+K]+ 423.04116 189.0
[M+H-H2O]+ 367.07526 186.1
[M+HCOO]- 429.07620 208.7
[M+CH3COO]- 443.09185 210.8
[M+Na-2H]- 405.05267 191.7
[M]+ 384.07745 195.4
[M]- 384.07855 195.4
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.