CID 464579

2(1h)-quinolinone, 4-((3,5-dimethylphenyl)thio)-3-nitro-

Structural Information

Molecular Formula
C17H14N2O3S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC3=CC=CC=C32)[N+](=O)[O-])C
InChI
InChI=1S/C17H14N2O3S/c1-10-7-11(2)9-12(8-10)23-16-13-5-3-4-6-14(13)18-17(20)15(16)19(21)22/h3-9H,1-2H3,(H,18,20)
InChIKey
CQEBYYQVFPXTQH-UHFFFAOYSA-N
Compound name
4-(3,5-dimethylphenyl)sulfanyl-3-nitro-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

326.0725 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.07978 171.2
[M+Na]+ 349.06172 179.8
[M-H]- 325.06522 176.9
[M+NH4]+ 344.10632 184.1
[M+K]+ 365.03566 169.1
[M+H-H2O]+ 309.06976 167.4
[M+HCOO]- 371.07070 187.5
[M+CH3COO]- 385.08635 201.0
[M+Na-2H]- 347.04717 176.1
[M]+ 326.07195 171.8
[M]- 326.07305 171.8
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

No patent data available for this compound.