CID 459720

Schembl3186907

Structural Information

Molecular Formula
C10H9N3O2S
SMILES
CSC1=C(C2=C(C(=C1)N)N=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H9N3O2S/c1-16-8-5-7(11)9-6(3-2-4-12-9)10(8)13(14)15/h2-5H,11H2,1H3
InChIKey
FKIOZUDFAHLSAW-UHFFFAOYSA-N
Compound name
6-methylsulfanyl-5-nitroquinolin-8-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

235.04155 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.04883 144.2
[M+Na]+ 258.03077 152.7
[M-H]- 234.03427 147.5
[M+NH4]+ 253.07537 161.1
[M+K]+ 274.00471 144.4
[M+H-H2O]+ 218.03881 141.9
[M+HCOO]- 280.03975 163.1
[M+CH3COO]- 294.05540 187.0
[M+Na-2H]- 256.01622 151.2
[M]+ 235.04100 143.7
[M]- 235.04210 143.7
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