CID 45051479

853356-26-0

Structural Information

Molecular Formula
C16H10BrN3O3S
SMILES
COC1=CC2=C(C=C1)SC(=N2)NC(=O)/C(=C/C3=CC=C(O3)Br)/C#N
InChI
InChI=1S/C16H10BrN3O3S/c1-22-10-2-4-13-12(7-10)19-16(24-13)20-15(21)9(8-18)6-11-3-5-14(17)23-11/h2-7H,1H3,(H,19,20,21)/b9-6+
InChIKey
GBCIJWYSAMJQOM-RMKNXTFCSA-N
Compound name
(E)-3-(5-bromofuran-2-yl)-2-cyano-N-(5-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.96262 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.96990 175.4
[M+Na]+ 425.95184 178.0
[M+NH4]+ 420.99644 176.1
[M+K]+ 441.92578 176.6
[M-H]- 401.95534 171.0
[M+Na-2H]- 423.93729 175.1
[M]+ 402.96207 173.0
[M]- 402.96317 173.0
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.