CID 369546

Nsc641407

Structural Information

Molecular Formula
C18H15N3O8S
SMILES
CC(=CC(=O)C(C(=O)C(=O)NC1=NC2=C(S1)C=C(C=C2)[N+](=O)[O-])C(=O)C(=O)OC)C
InChI
InChI=1S/C18H15N3O8S/c1-8(2)6-11(22)13(15(24)17(26)29-3)14(23)16(25)20-18-19-10-5-4-9(21(27)28)7-12(10)30-18/h4-7,13H,1-3H3,(H,19,20,25)
InChIKey
DUCASOSLLAIMFU-UHFFFAOYSA-N
Compound name
methyl 6-methyl-3-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoacetyl]-2,4-dioxohept-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.05798 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.06526 194.9
[M+Na]+ 456.04720 197.2
[M-H]- 432.05070 197.8
[M+NH4]+ 451.09180 203.7
[M+K]+ 472.02114 192.3
[M+H-H2O]+ 416.05524 192.2
[M+HCOO]- 478.05618 208.8
[M+CH3COO]- 492.07183 220.5
[M+Na-2H]- 454.03265 193.8
[M]+ 433.05743 199.0
[M]- 433.05853 199.0
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.