CID 482422

6-(4-chloro-3-nitro-anilino)-7-methylsulfanyl-quinoline-5,8-dione

Structural Information

Molecular Formula
C16H10ClN3O4S
SMILES
CSC1=C(C(=O)C2=C(C1=O)N=CC=C2)NC3=CC(=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C16H10ClN3O4S/c1-25-16-13(14(21)9-3-2-6-18-12(9)15(16)22)19-8-4-5-10(17)11(7-8)20(23)24/h2-7,19H,1H3
InChIKey
GGUVVJWVUVQFBZ-UHFFFAOYSA-N
Compound name
6-(4-chloro-3-nitroanilino)-7-methylsulfanylquinoline-5,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.00806 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.01534 180.1
[M+Na]+ 397.99728 188.5
[M-H]- 374.00078 186.6
[M+NH4]+ 393.04188 191.9
[M+K]+ 413.97122 178.1
[M+H-H2O]+ 358.00532 176.8
[M+HCOO]- 420.00626 193.4
[M+CH3COO]- 434.02191 211.8
[M+Na-2H]- 395.98273 184.8
[M]+ 375.00751 183.2
[M]- 375.00861 183.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.