CID 361019

Nsc623752

Structural Information

Molecular Formula
C18H13N3O6S
SMILES
COC1=CC2=C(C=C1)N=C(S2)NC(=O)C(=O)CC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H13N3O6S/c1-27-12-6-7-13-16(8-12)28-18(19-13)20-17(24)15(23)9-14(22)10-2-4-11(5-3-10)21(25)26/h2-8H,9H2,1H3,(H,19,20,24)
InChIKey
KDRIOGVFLPPVQT-UHFFFAOYSA-N
Compound name
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)-2,4-dioxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.05252 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.05980 188.4
[M+Na]+ 422.04174 193.6
[M-H]- 398.04524 195.2
[M+NH4]+ 417.08634 199.1
[M+K]+ 438.01568 186.2
[M+H-H2O]+ 382.04978 184.3
[M+HCOO]- 444.05072 206.8
[M+CH3COO]- 458.06637 214.5
[M+Na-2H]- 420.02719 191.8
[M]+ 399.05197 192.4
[M]- 399.05307 192.4
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.