CID 380520

Nsc666134

Structural Information

Molecular Formula
C27H17BrN2O3S
SMILES
C1=CC=C(C=C1)C2=CSC(=N2)C3=C(OC4=C(C3C5=CC=C(C=C5)Br)C(=O)OC6=CC=CC=C64)N
InChI
InChI=1S/C27H17BrN2O3S/c28-17-12-10-16(11-13-17)21-22-24(18-8-4-5-9-20(18)32-27(22)31)33-25(29)23(21)26-30-19(14-34-26)15-6-2-1-3-7-15/h1-14,21H,29H2
InChIKey
AFILLCXHGDJHDS-UHFFFAOYSA-N
Compound name
2-amino-4-(4-bromophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrano[3,2-c]chromen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.01434 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.02162 215.6
[M+Na]+ 551.00356 229.1
[M-H]- 527.00706 232.4
[M+NH4]+ 546.04816 225.3
[M+K]+ 566.97750 218.4
[M+H-H2O]+ 511.01160 213.3
[M+HCOO]- 573.01254 229.4
[M+CH3COO]- 587.02819 227.0
[M+Na-2H]- 548.98901 218.4
[M]+ 528.01379 238.4
[M]- 528.01489 238.4
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.