CID 5469259

Nsc684982

Structural Information

Molecular Formula
C21H11BrN2O2S
SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)C3=CSC(=N3)/C(=C/C4=CC=C(C=C4)Br)/C#N
InChI
InChI=1S/C21H11BrN2O2S/c22-16-7-5-13(6-8-16)9-15(11-23)20-24-18(12-27-20)17-10-14-3-1-2-4-19(14)26-21(17)25/h1-10,12H/b15-9+
InChIKey
UCOFMYNMZBTRCX-OQLLNIDSSA-N
Compound name
(E)-3-(4-bromophenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.97247 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.97975 196.5
[M+Na]+ 456.96169 213.2
[M-H]- 432.96519 206.1
[M+NH4]+ 452.00629 209.3
[M+K]+ 472.93563 198.0
[M+H-H2O]+ 416.96973 188.4
[M+HCOO]- 478.97067 211.1
[M+CH3COO]- 492.98632 207.6
[M+Na-2H]- 454.94714 198.4
[M]+ 433.97192 212.6
[M]- 433.97302 212.6
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.