CID 361005

Nsc623737

Structural Information

Molecular Formula
C18H12N4O5S
SMILES
COC1=CC2=C(C=C1)N=C(S2)NC(=O)C(=O)C(C#N)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H12N4O5S/c1-27-12-6-7-14-15(8-12)28-18(20-14)21-17(24)16(23)13(9-19)10-2-4-11(5-3-10)22(25)26/h2-8,13H,1H3,(H,20,21,24)
InChIKey
FSYUBUCFECOFOM-UHFFFAOYSA-N
Compound name
3-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-2-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.05283 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.06011 203.5
[M+Na]+ 419.04205 210.9
[M-H]- 395.04555 208.2
[M+NH4]+ 414.08665 212.8
[M+K]+ 435.01599 202.1
[M+H-H2O]+ 379.05009 192.1
[M+HCOO]- 441.05103 217.3
[M+CH3COO]- 455.06668 223.1
[M+Na-2H]- 417.02750 204.5
[M]+ 396.05228 200.6
[M]- 396.05338 200.6
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.