CID 304906

258264-62-9

Structural Information

Molecular Formula
C17H12BrNO5
SMILES
C1OC2=C(O1)C=C(C=C2)C(=O)CC3(C4=C(C=CC(=C4)Br)NC3=O)O
InChI
InChI=1S/C17H12BrNO5/c18-10-2-3-12-11(6-10)17(22,16(21)19-12)7-13(20)9-1-4-14-15(5-9)24-8-23-14/h1-6,22H,7-8H2,(H,19,21)
InChIKey
WFYHAKOLBICHEZ-UHFFFAOYSA-N
Compound name
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-5-bromo-3-hydroxy-1H-indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

14
Patents

388.9899 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.99718 182.7
[M+Na]+ 411.97912 194.2
[M-H]- 387.98262 191.7
[M+NH4]+ 407.02372 200.0
[M+K]+ 427.95306 184.9
[M+H-H2O]+ 371.98716 183.9
[M+HCOO]- 433.98810 196.2
[M+CH3COO]- 448.00375 195.2
[M+Na-2H]- 409.96457 185.9
[M]+ 388.98935 202.9
[M]- 388.99045 202.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe