CID 3064512

104819-42-3

Structural Information

Molecular Formula
C22H14BrClN2O2S
SMILES
CC1=CC2=C(C=C1Cl)C(=O)C(=C(O2)C)C3=CSC4=NC(=CN34)C5=CC=C(C=C5)Br
InChI
InChI=1S/C22H14BrClN2O2S/c1-11-7-19-15(8-16(11)24)21(27)20(12(2)28-19)18-10-29-22-25-17(9-26(18)22)13-3-5-14(23)6-4-13/h3-10H,1-2H3
InChIKey
KQGHCUAFIWHZBC-UHFFFAOYSA-N
Compound name
3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2,7-dimethylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.96478 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.97206 201.5
[M+Na]+ 506.95400 221.3
[M-H]- 482.95750 216.7
[M+NH4]+ 501.99860 218.0
[M+K]+ 522.92794 208.4
[M+H-H2O]+ 466.96204 202.3
[M+HCOO]- 528.96298 214.4
[M+CH3COO]- 542.97863 216.2
[M+Na-2H]- 504.93945 202.4
[M]+ 483.96423 232.0
[M]- 483.96533 232.0
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.