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 192.1
[M+Na]+ 425.05662 197.4
[M-H]- 401.06012 200.9
[M+NH4]+ 420.10122 200.8
[M+K]+ 441.03056 187.4
[M+H-H2O]+ 385.06466 185.5
[M+HCOO]- 447.06560 208.5
[M+CH3COO]- 461.08125 214.5
[M+Na-2H]- 423.04207 197.8
[M]+ 402.06685 192.9
[M]- 402.06795 192.9
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

patents stripe