CID 6473851

Dibromo-obscurolide

Structural Information

Molecular Formula
C13H13Br2NO3
SMILES
C/C(=C/C1CC(=O)OC1NC2=C(C=C(C=C2)Br)Br)/O
InChI
InChI=1S/C13H13Br2NO3/c1-7(17)4-8-5-12(18)19-13(8)16-11-3-2-9(14)6-10(11)15/h2-4,6,8,13,16-17H,5H2,1H3/b7-4-
InChIKey
UABUUWUHZQYESP-DAXSKMNVSA-N
Compound name
5-(2,4-dibromoanilino)-4-[(Z)-2-hydroxyprop-1-enyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.9262 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.93348 169.9
[M+Na]+ 411.91542 178.7
[M-H]- 387.91892 178.1
[M+NH4]+ 406.96002 185.5
[M+K]+ 427.88936 163.3
[M+H-H2O]+ 371.92346 176.4
[M+HCOO]- 433.92440 183.2
[M+CH3COO]- 447.94005 215.2
[M+Na-2H]- 409.90087 171.5
[M]+ 388.92565 202.1
[M]- 388.92675 202.1
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.