CID 369264

Nsc640995

Structural Information

Molecular Formula
C25H17ClN8O8S
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C2=NN=C(O2)NC3=NC(=C(S3)C(=O)CC(=O)CC4=NC5=C(C=C(C=C5)Cl)NC4=O)C
InChI
InChI=1S/C25H17ClN8O8S/c1-10-15(6-13(33(38)39)7-19(10)34(40)41)23-31-32-24(42-23)30-25-27-11(2)21(43-25)20(36)9-14(35)8-18-22(37)29-17-5-12(26)3-4-16(17)28-18/h3-7H,8-9H2,1-2H3,(H,29,37)(H,27,30,32)
InChIKey
PSDDZSHNCLRJTG-UHFFFAOYSA-N
Compound name
4-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-[4-methyl-2-[[5-(2-methyl-3,5-dinitrophenyl)-1,3,4-oxadiazol-2-yl]amino]-1,3-thiazol-5-yl]butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.05786 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.06514 237.8
[M+Na]+ 647.04708 240.4
[M-H]- 623.05058 247.1
[M+NH4]+ 642.09168 233.3
[M+K]+ 663.02102 228.0
[M+H-H2O]+ 607.05512 235.8
[M+HCOO]- 669.05606 245.5
[M+CH3COO]- 683.07171 247.2
[M+Na-2H]- 645.03253 242.5
[M]+ 624.05731 241.2
[M]- 624.05841 241.2
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.