CID 447508

Cra_9076

Structural Information

Molecular Formula

C₁₆H₁₄BrN₃O

SMILES

CC1=CC(=C(C(=C1)Br)O)C2=CC3=C(N2)C=CC(=C3)C(=N)N

InChI

InChI=1S/C16H14BrN3O/c1-8-4-11(15(21)12(17)5-8)14-7-10-6-9(16(18)19)2-3-13(10)20-14/h2-7,20-21H,1H3,(H3,18,19)

InChIKey

BVTBOJXEAPSOEB-UHFFFAOYSA-N

Compound name

2-(3-bromo-2-hydroxy-5-methylphenyl)-1H-indole-5-carboximidamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 23
Patents: 343.032 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	344.03928	172.9
[M+Na]+	366.02122	184.8
[M-H]-	342.02472	179.8
[M+NH4]+	361.06582	189.7
[M+K]+	381.99516	170.1
[M+H-H2O]+	326.02926	171.1
[M+HCOO]-	388.03020	192.3
[M+CH3COO]-	402.04585	185.4
[M+Na-2H]-	364.00667	176.1
[M]+	343.03145	188.7
[M]-	343.03255	188.7

Literature stripe

literature stripe

Patent stripe

patents stripe