CID 16741475

Bip-135

Structural Information

Molecular Formula
C21H13BrN2O3
SMILES
CN1C=C(C2=C1C=CC(=C2)Br)C3=C(C(=O)NC3=O)C4=COC5=CC=CC=C54
InChI
InChI=1S/C21H13BrN2O3/c1-24-9-14(13-8-11(22)6-7-16(13)24)18-19(21(26)23-20(18)25)15-10-27-17-5-3-2-4-12(15)17/h2-10H,1H3,(H,23,25,26)
InChIKey
QKQJCKAXFJBYKJ-UHFFFAOYSA-N
Compound name
3-(1-benzofuran-3-yl)-4-(5-bromo-1-methylindol-3-yl)pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

40
Patents

420.01096 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.01824 193.8
[M+Na]+ 443.00018 209.7
[M-H]- 419.00368 207.6
[M+NH4]+ 438.04478 211.2
[M+K]+ 458.97412 198.3
[M+H-H2O]+ 403.00822 194.4
[M+HCOO]- 465.00916 213.8
[M+CH3COO]- 479.02481 207.9
[M+Na-2H]- 440.98563 193.7
[M]+ 420.01041 217.6
[M]- 420.01151 217.6
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