CID 5387453

Nsc623774

Structural Information

Molecular Formula
C15H9N5O4S
SMILES
C1=CC=C2C(=C1)N=C(S2)C3/C(=N/NC(=O)CC#N)/C(=O)NC(=O)C3=O
InChI
InChI=1S/C15H9N5O4S/c16-6-5-9(21)19-20-11-10(12(22)14(24)18-13(11)23)15-17-7-3-1-2-4-8(7)25-15/h1-4,10H,5H2,(H,19,21)(H,18,23,24)/b20-11-
InChIKey
RQLZOGZUNJPJSN-JAIQZWGSSA-N
Compound name
N-[(Z)-[4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.03754 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.04482 186.5
[M+Na]+ 378.02676 196.9
[M-H]- 354.03026 190.4
[M+NH4]+ 373.07136 197.5
[M+K]+ 394.00070 190.5
[M+H-H2O]+ 338.03480 171.8
[M+HCOO]- 400.03574 199.2
[M+CH3COO]- 414.05139 222.9
[M+Na-2H]- 376.01221 186.3
[M]+ 355.03699 182.3
[M]- 355.03809 182.3
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.