CID 5469111

Nsc683328

Structural Information

Molecular Formula
C18H13N3O2S
SMILES
COC1=CC2=C(C=C1)N=C(S2)NC(=O)/C(=C/C3=CC=CC=C3)/C#N
InChI
InChI=1S/C18H13N3O2S/c1-23-14-7-8-15-16(10-14)24-18(20-15)21-17(22)13(11-19)9-12-5-3-2-4-6-12/h2-10H,1H3,(H,20,21,22)/b13-9+
InChIKey
GNWOEFVKNCEIJB-UKTHLTGXSA-N
Compound name
(E)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.07285 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.08013 188.9
[M+Na]+ 358.06207 199.7
[M-H]- 334.06557 194.0
[M+NH4]+ 353.10667 202.3
[M+K]+ 374.03601 192.2
[M+H-H2O]+ 318.07011 174.2
[M+HCOO]- 380.07105 203.4
[M+CH3COO]- 394.08670 197.8
[M+Na-2H]- 356.04752 189.3
[M]+ 335.07230 187.4
[M]- 335.07340 187.4
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.