CID 370973

Nsc644778

Structural Information

Molecular Formula
C21H16N4O5S
SMILES
COC1=CC2=C(C=C1)N=C(S2)NC(=O)C(=O)C(C3=NC4=CC=CC=C4N=C3)C(=O)OC
InChI
InChI=1S/C21H16N4O5S/c1-29-11-7-8-14-16(9-11)31-21(24-14)25-19(27)18(26)17(20(28)30-2)15-10-22-12-5-3-4-6-13(12)23-15/h3-10,17H,1-2H3,(H,24,25,27)
InChIKey
CSKSCPISDXDWDO-UHFFFAOYSA-N
Compound name
methyl 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3,4-dioxo-2-quinoxalin-2-ylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.08414 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.09142 198.1
[M+Na]+ 459.07336 205.5
[M-H]- 435.07686 203.5
[M+NH4]+ 454.11796 206.8
[M+K]+ 475.04730 201.9
[M+H-H2O]+ 419.08140 189.1
[M+HCOO]- 481.08234 211.4
[M+CH3COO]- 495.09799 228.4
[M+Na-2H]- 457.05881 200.4
[M]+ 436.08359 206.2
[M]- 436.08469 206.2
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.