CID 10469505

125314-92-3

Structural Information

Molecular Formula
C12H7BrN2O2
SMILES
C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)NC3=O)Br
InChI
InChI=1S/C12H7BrN2O2/c13-10-9(11(16)15-12(10)17)7-5-14-8-4-2-1-3-6(7)8/h1-5,14H,(H,15,16,17)
InChIKey
WEAJGGMVHAWSNO-UHFFFAOYSA-N
Compound name
3-bromo-4-(1H-indol-3-yl)pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

39
Patents

289.9691 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.97638 156.7
[M+Na]+ 312.95832 171.2
[M-H]- 288.96182 163.4
[M+NH4]+ 308.00292 177.0
[M+K]+ 328.93226 158.1
[M+H-H2O]+ 272.96636 156.8
[M+HCOO]- 334.96730 176.1
[M+CH3COO]- 348.98295 171.3
[M+Na-2H]- 310.94377 160.5
[M]+ 289.96855 174.6
[M]- 289.96965 174.6
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