CID 3000488

Chembl101255

Structural Information

Molecular Formula
C14H17FN2O2S2
SMILES
CC(C)OC(=O)N1[C@H](C(=S)NC2=C1C=C(C=C2)F)CSC
InChI
InChI=1S/C14H17FN2O2S2/c1-8(2)19-14(18)17-11-6-9(15)4-5-10(11)16-13(20)12(17)7-21-3/h4-6,8,12H,7H2,1-3H3,(H,16,20)/t12-/m0/s1
InChIKey
UGKQRZLSEORELA-LBPRGKRZSA-N
Compound name
propan-2-yl (2S)-7-fluoro-2-(methylsulfanylmethyl)-3-sulfanylidene-2,4-dihydroquinoxaline-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.07153 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.07881 167.9
[M+Na]+ 351.06075 175.3
[M-H]- 327.06425 166.2
[M+NH4]+ 346.10535 180.7
[M+K]+ 367.03469 169.0
[M+H-H2O]+ 311.06879 160.7
[M+HCOO]- 373.06973 170.6
[M+CH3COO]- 387.08538 205.6
[M+Na-2H]- 349.04620 165.1
[M]+ 328.07098 168.6
[M]- 328.07208 168.6
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.