CID 372931

Nsc648643

Structural Information

Molecular Formula
C22H15N5O8S
SMILES
CC1=CC2=C(C=C1)N=C(S2)NC(=O)C(=O)C(C3=NC4=C(C=C(C=C4)[N+](=O)[O-])NC3=O)C(=O)C(=O)OC
InChI
InChI=1S/C22H15N5O8S/c1-9-3-5-12-14(7-9)36-22(25-12)26-20(31)17(28)15(18(29)21(32)35-2)16-19(30)24-13-8-10(27(33)34)4-6-11(13)23-16/h3-8,15H,1-2H3,(H,24,30)(H,25,26,31)
InChIKey
ZPANCGBVKLBYRS-UHFFFAOYSA-N
Compound name
methyl 5-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2,4,5-trioxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.06415 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.07143 207.7
[M+Na]+ 532.05337 211.3
[M-H]- 508.05687 211.9
[M+NH4]+ 527.09797 210.9
[M+K]+ 548.02731 204.3
[M+H-H2O]+ 492.06141 203.3
[M+HCOO]- 554.06235 218.8
[M+CH3COO]- 568.07800 234.0
[M+Na-2H]- 530.03882 211.7
[M]+ 509.06360 211.6
[M]- 509.06470 211.6
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.