CID 135398521

667463-85-6

Structural Information

Molecular Formula
C18H12BrN3O3
SMILES
CC(=O)O/N=C/1\C2=CC=CC=C2N=C1C3=C(NC4=C3C=CC(=C4)Br)O
InChI
InChI=1S/C18H12BrN3O3/c1-9(23)25-22-16-12-4-2-3-5-13(12)20-17(16)15-11-7-6-10(19)8-14(11)21-18(15)24/h2-8,21,24H,1H3/b22-16+
InChIKey
HUDSYNWJCPDHLL-CJLVFECKSA-N
Compound name
[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

1334
Patents

397.0062 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.01348 184.3
[M+Na]+ 419.99542 197.6
[M-H]- 395.99892 193.3
[M+NH4]+ 415.04002 201.6
[M+K]+ 435.96936 185.2
[M+H-H2O]+ 380.00346 183.1
[M+HCOO]- 442.00440 204.2
[M+CH3COO]- 456.02005 197.4
[M+Na-2H]- 417.98087 187.8
[M]+ 397.00565 206.1
[M]- 397.00675 206.1
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