CID 207004

Brn 1547145

Structural Information

Molecular Formula
C14H8N2O4S
SMILES
C1=CC2=C(C(=C(C=C2)[N+](=O)[O-])OC(=O)C3=CC=CS3)N=C1
InChI
InChI=1S/C14H8N2O4S/c17-14(11-4-2-8-21-11)20-13-10(16(18)19)6-5-9-3-1-7-15-12(9)13/h1-8H
InChIKey
ZOZBPPUCINAWDN-UHFFFAOYSA-N
Compound name
(7-nitroquinolin-8-yl) thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

300.02048 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.02776 163.8
[M+Na]+ 323.00970 172.3
[M-H]- 299.01320 171.2
[M+NH4]+ 318.05430 179.6
[M+K]+ 338.98364 164.3
[M+H-H2O]+ 283.01774 160.7
[M+HCOO]- 345.01868 184.3
[M+CH3COO]- 359.03433 192.8
[M+Na-2H]- 320.99515 169.9
[M]+ 300.01993 167.0
[M]- 300.02103 167.0
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

patents stripe