CID 447512

1o3l

Structural Information

Molecular Formula
C17H14BrN3O3
SMILES
C1=CC2=C(C=C1C(=N)N)C=C(N2)C3=C(C(=CC(=C3)CC(=O)O)Br)O
InChI
InChI=1S/C17H14BrN3O3/c18-12-4-8(5-15(22)23)3-11(16(12)24)14-7-10-6-9(17(19)20)1-2-13(10)21-14/h1-4,6-7,21,24H,5H2,(H3,19,20)(H,22,23)
InChIKey
VIZNZQTZRMTYPZ-UHFFFAOYSA-N
Compound name
2-[3-bromo-5-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxyphenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

387.02185 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.029126 181.4
[M+Na]+ 410.011068 191.6
[M-H]- 386.014574 186.9
[M+NH4]+ 405.055673 195.3
[M+K]+ 425.985008 177.5
[M+H-H2O]+ 370.019110 179.2
[M+HCOO]- 432.020051 198.4
[M+CH3COO]- 446.035701 214.7
[M+Na-2H]- 407.996516 182.9
[M]+ 387.02130142 197.1
[M]- 387.02239858 197.1
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