CID 11522357

3-bromo-4-(2-methyl-1h-indol-3-yl)pyrrole-2,5-dione

Structural Information

Molecular Formula
C13H9BrN2O2
SMILES
CC1=C(C2=CC=CC=C2N1)C3=C(C(=O)NC3=O)Br
InChI
InChI=1S/C13H9BrN2O2/c1-6-9(7-4-2-3-5-8(7)15-6)10-11(14)13(18)16-12(10)17/h2-5,15H,1H3,(H,16,17,18)
InChIKey
WCWIIIUZHZNLRZ-UHFFFAOYSA-N
Compound name
3-bromo-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

303.98474 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.99202 161.2
[M+Na]+ 326.97396 176.0
[M-H]- 302.97746 168.1
[M+NH4]+ 322.01856 181.2
[M+K]+ 342.94790 162.7
[M+H-H2O]+ 286.98200 161.4
[M+HCOO]- 348.98294 180.2
[M+CH3COO]- 362.99859 175.7
[M+Na-2H]- 324.95941 163.8
[M]+ 303.98419 179.7
[M]- 303.98529 179.7
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

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