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

literature stripe

Patent stripe

patents stripe