CID 373051

Nsc648884

Structural Information

Molecular Formula
C18H16BrNO5
SMILES
CC1=C(C(=O)OC2=C(C3=C(C=C12)C(=O)C=CO3)C)NC(=O)C(C)(C)Br
InChI
InChI=1S/C18H16BrNO5/c1-8-10-7-11-12(21)5-6-24-14(11)9(2)15(10)25-16(22)13(8)20-17(23)18(3,4)19/h5-7H,1-4H3,(H,20,23)
InChIKey
HUDOVPXYMPVBGY-UHFFFAOYSA-N
Compound name
2-bromo-N-(4,10-dimethyl-2,6-dioxopyrano[3,2-g]chromen-3-yl)-2-methylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.02118 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.02846 185.4
[M+Na]+ 428.01040 199.1
[M-H]- 404.01390 195.6
[M+NH4]+ 423.05500 199.9
[M+K]+ 443.98434 190.5
[M+H-H2O]+ 388.01844 183.5
[M+HCOO]- 450.01938 202.8
[M+CH3COO]- 464.03503 223.0
[M+Na-2H]- 425.99585 193.5
[M]+ 405.02063 211.6
[M]- 405.02173 211.6
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.