CID 45051481

2-cyano-n-(5-methoxy-1,3-benzothiazol-2-yl)-3-(2-pyridinyl)-2-propenamide

Structural Information

Molecular Formula
C17H12N4O2S
SMILES
COC1=CC2=C(C=C1)SC(=N2)NC(=O)/C(=C/C3=CC=CC=N3)/C#N
InChI
InChI=1S/C17H12N4O2S/c1-23-13-5-6-15-14(9-13)20-17(24-15)21-16(22)11(10-18)8-12-4-2-3-7-19-12/h2-9H,1H3,(H,20,21,22)/b11-8+
InChIKey
IOWBNDAJMDRGPS-DHZHZOJOSA-N
Compound name
(E)-2-cyano-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridin-2-ylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.06808 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.07536 185.7
[M+Na]+ 359.05730 196.5
[M-H]- 335.06080 189.5
[M+NH4]+ 354.10190 197.7
[M+K]+ 375.03124 189.5
[M+H-H2O]+ 319.06534 170.3
[M+HCOO]- 381.06628 199.3
[M+CH3COO]- 395.08193 194.3
[M+Na-2H]- 357.04275 186.8
[M]+ 336.06753 184.2
[M]- 336.06863 184.2
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.