CID 384967

Nsc675797

Structural Information

Molecular Formula
C23H20Br2N2O3S
SMILES
C1C2CC3CC1CC(C2)(C3)C4=CSC(=N4)NC(=O)C5=CC6=CC(=CC(=C6OC5=O)Br)Br
InChI
InChI=1S/C23H20Br2N2O3S/c24-15-4-14-5-16(21(29)30-19(14)17(25)6-15)20(28)27-22-26-18(10-31-22)23-7-11-1-12(8-23)3-13(2-11)9-23/h4-6,10-13H,1-3,7-9H2,(H,26,27,28)
InChIKey
PHTWCQYZNCIAOP-UHFFFAOYSA-N
Compound name
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-6,8-dibromo-2-oxochromene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.9561 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.96338 178.1
[M+Na]+ 584.94532 183.6
[M-H]- 560.94882 182.9
[M+NH4]+ 579.98992 193.9
[M+K]+ 600.91926 174.0
[M+H-H2O]+ 544.95336 185.4
[M+HCOO]- 606.95430 178.2
[M+CH3COO]- 620.96995 186.7
[M+Na-2H]- 582.93077 186.6
[M]+ 561.95555 214.9
[M]- 561.95665 214.9
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.