CID 3064510

Brn 5643867

Structural Information

Molecular Formula
C21H12BrClN2O2S
SMILES
CC1=C(C(=O)C2=C(O1)C=CC(=C2)Cl)C3=CSC4=NC(=CN34)C5=CC=C(C=C5)Br
InChI
InChI=1S/C21H12BrClN2O2S/c1-11-19(20(26)15-8-14(23)6-7-18(15)27-11)17-10-28-21-24-16(9-25(17)21)12-2-4-13(22)5-3-12/h2-10H,1H3
InChIKey
SGXBXHSSTARQBB-UHFFFAOYSA-N
Compound name
3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2-methylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.94913 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.95641 196.6
[M+Na]+ 492.93835 216.2
[M-H]- 468.94185 211.7
[M+NH4]+ 487.98295 213.4
[M+K]+ 508.91229 203.5
[M+H-H2O]+ 452.94639 197.5
[M+HCOO]- 514.94733 209.9
[M+CH3COO]- 528.96298 211.5
[M+Na-2H]- 490.92380 198.7
[M]+ 469.94858 226.5
[M]- 469.94968 226.5
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.