CID 6447411

Brn 4574016

Structural Information

Molecular Formula
C18H14N2O5S
SMILES
CC(=O)OC1=C(C(=O)N(C2=CC=CC=C21)C)/C=C/C3=CC=C(S3)[N+](=O)[O-]
InChI
InChI=1S/C18H14N2O5S/c1-11(21)25-17-13-5-3-4-6-15(13)19(2)18(22)14(17)9-7-12-8-10-16(26-12)20(23)24/h3-10H,1-2H3/b9-7+
InChIKey
XVBCTPZAYISZDZ-VQHVLOKHSA-N
Compound name
[1-methyl-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

370.06235 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.06963 185.1
[M+Na]+ 393.05157 194.3
[M-H]- 369.05507 192.8
[M+NH4]+ 388.09617 198.5
[M+K]+ 409.02551 185.0
[M+H-H2O]+ 353.05961 181.7
[M+HCOO]- 415.06055 204.4
[M+CH3COO]- 429.07620 207.8
[M+Na-2H]- 391.03702 187.5
[M]+ 370.06180 190.4
[M]- 370.06290 190.4
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.