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 186.2
[M+Na]+ 425.95184 201.3
[M-H]- 401.95534 193.9
[M+NH4]+ 420.99644 201.6
[M+K]+ 441.92578 188.9
[M+H-H2O]+ 385.95988 178.4
[M+HCOO]- 447.96082 202.0
[M+CH3COO]- 461.97647 197.8
[M+Na-2H]- 423.93729 187.1
[M]+ 402.96207 203.7
[M]- 402.96317 203.7
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.