CID 6449020

2-cyano-n-(4-methyl-2-benzothiazolyl)-3-phenyl-2-propenamide

Structural Information

Molecular Formula
C18H13N3OS
SMILES
CC1=C2C(=CC=C1)SC(=N2)NC(=O)/C(=C/C3=CC=CC=C3)/C#N
InChI
InChI=1S/C18H13N3OS/c1-12-6-5-9-15-16(12)20-18(23-15)21-17(22)14(11-19)10-13-7-3-2-4-8-13/h2-10H,1H3,(H,20,21,22)/b14-10+
InChIKey
DJIQZBPFNJXAHS-GXDHUFHOSA-N
Compound name
(E)-2-cyano-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.07794 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.08522 186.4
[M+Na]+ 342.06716 197.5
[M-H]- 318.07066 191.7
[M+NH4]+ 337.11176 200.6
[M+K]+ 358.04110 189.4
[M+H-H2O]+ 302.07520 171.9
[M+HCOO]- 364.07614 200.8
[M+CH3COO]- 378.09179 195.5
[M+Na-2H]- 340.05261 186.7
[M]+ 319.07739 183.7
[M]- 319.07849 183.7
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.