CID 369266

Nsc640997

Structural Information

Molecular Formula
C20H12ClN5O7S
SMILES
COC(=O)C(C1=NC2=C(C=C(C=C2)Cl)NC1=O)C(=O)C(=O)NC3=NC4=C(S3)C=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C20H12ClN5O7S/c1-33-19(30)14(15-17(28)23-12-6-8(21)2-4-10(12)22-15)16(27)18(29)25-20-24-11-5-3-9(26(31)32)7-13(11)34-20/h2-7,14H,1H3,(H,23,28)(H,24,25,29)
InChIKey
CWIVUEJPXVKMBJ-UHFFFAOYSA-N
Compound name
methyl 2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-4-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.0146 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.02188 202.5
[M+Na]+ 524.00382 208.1
[M-H]- 500.00732 207.0
[M+NH4]+ 519.04842 207.5
[M+K]+ 539.97776 199.8
[M+H-H2O]+ 484.01186 199.2
[M+HCOO]- 546.01280 210.8
[M+CH3COO]- 560.02845 229.4
[M+Na-2H]- 521.98927 207.4
[M]+ 501.01405 208.3
[M]- 501.01515 208.3
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.