CID 455935

Chembl420275

Structural Information

Molecular Formula
C14H15ClN2O3S
SMILES
CC(=C)OC(=O)N1[C@H](C(=O)NC2=C1C=C(C=C2)Cl)CSC
InChI
InChI=1S/C14H15ClN2O3S/c1-8(2)20-14(19)17-11-6-9(15)4-5-10(11)16-13(18)12(17)7-21-3/h4-6,12H,1,7H2,2-3H3,(H,16,18)/t12-/m0/s1
InChIKey
AKAWRBYZHOJHLN-LBPRGKRZSA-N
Compound name
prop-1-en-2-yl (2R)-7-chloro-2-(methylsulfanylmethyl)-3-oxo-2,4-dihydroquinoxaline-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.0492 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.05648 169.1
[M+Na]+ 349.03842 177.6
[M-H]- 325.04192 169.5
[M+NH4]+ 344.08302 182.8
[M+K]+ 365.01236 171.7
[M+H-H2O]+ 309.04646 163.3
[M+HCOO]- 371.04740 174.4
[M+CH3COO]- 385.06305 203.7
[M+Na-2H]- 347.02387 167.9
[M]+ 326.04865 172.6
[M]- 326.04975 172.6
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.