CID 455933

(3s)-4-butanoyl-6-chloro-3-methyl-1,3-dihydroquinoxalin-2-one

Structural Information

Molecular Formula
C13H15ClN2O2
SMILES
CCCC(=O)N1[C@H](C(=O)NC2=C1C=C(C=C2)Cl)C
InChI
InChI=1S/C13H15ClN2O2/c1-3-4-12(17)16-8(2)13(18)15-10-6-5-9(14)7-11(10)16/h5-8H,3-4H2,1-2H3,(H,15,18)/t8-/m0/s1
InChIKey
XCAGUJFXCYANOU-QMMMGPOBSA-N
Compound name
(3S)-4-butanoyl-6-chloro-3-methyl-1,3-dihydroquinoxalin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.0822 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.08948 158.6
[M+Na]+ 289.07142 168.0
[M-H]- 265.07492 159.0
[M+NH4]+ 284.11602 174.4
[M+K]+ 305.04536 162.3
[M+H-H2O]+ 249.07946 152.1
[M+HCOO]- 311.08040 169.9
[M+CH3COO]- 325.09605 195.4
[M+Na-2H]- 287.05687 161.1
[M]+ 266.08165 159.4
[M]- 266.08275 159.4
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.