CID 206973

Brn 1555406

Structural Information

Molecular Formula
C22H14N2O4S
SMILES
C1=CC=C(C=C1)SC2=CC=C(C=C2)C(=O)OC3=C(C=CC4=C3N=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C22H14N2O4S/c25-22(16-8-11-18(12-9-16)29-17-6-2-1-3-7-17)28-21-19(24(26)27)13-10-15-5-4-14-23-20(15)21/h1-14H
InChIKey
GIUMVEYBBKTTGZ-UHFFFAOYSA-N
Compound name
(7-nitroquinolin-8-yl) 4-phenylsulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

402.0674 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.07468 186.8
[M+Na]+ 425.05662 204.2
[M+NH4]+ 420.10122 195.2
[M+K]+ 441.03056 196.0
[M-H]- 401.06012 195.1
[M+Na-2H]- 423.04207 198.1
[M]+ 402.06685 192.3
[M]- 402.06795 192.3
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