CID 11646773

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

Structural Information

Molecular Formula
C19H21BrN2O2
SMILES
CCCCCCCC1=C(C2=CC=CC=C2N1)C3=C(C(=O)NC3=O)Br
InChI
InChI=1S/C19H21BrN2O2/c1-2-3-4-5-6-11-14-15(12-9-7-8-10-13(12)21-14)16-17(20)19(24)22-18(16)23/h7-10,21H,2-6,11H2,1H3,(H,22,23,24)
InChIKey
FVZDLKGDBSDEOC-UHFFFAOYSA-N
Compound name
3-bromo-4-(2-heptyl-1H-indol-3-yl)pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.07864 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.08592 188.2
[M+Na]+ 411.06786 200.4
[M-H]- 387.07136 194.0
[M+NH4]+ 406.11246 204.9
[M+K]+ 427.04180 185.8
[M+H-H2O]+ 371.07590 187.2
[M+HCOO]- 433.07684 205.2
[M+CH3COO]- 447.09249 211.7
[M+Na-2H]- 409.05331 187.7
[M]+ 388.07809 208.5
[M]- 388.07919 208.5
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

No patent data available for this compound.