CID 94388

Bnps-skatole

Structural Information

Molecular Formula

C₁₅H₁₁BrN₂O₂S

SMILES

CC1(C2=CC=CC=C2N=C1SC3=CC=CC=C3[N+](=O)[O-])Br

InChI

InChI=1S/C15H11BrN2O2S/c1-15(16)10-6-2-3-7-11(10)17-14(15)21-13-9-5-4-8-12(13)18(19)20/h2-9H,1H3

InChIKey

BXTVQNYQYUTQAZ-UHFFFAOYSA-N

Compound name

3-bromo-3-methyl-2-(2-nitrophenyl)sulfanylindole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 44
References: 4346
Patents: 361.97247 Da
Monoisotopic Mass: 4.4
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]+	362.97975	167.0
[M+Na]+	384.96169	179.5
[M-H]-	360.96519	176.8
[M+NH4]+	380.00629	187.0
[M+K]+	400.93563	163.4
[M+H-H2O]+	344.96973	171.0
[M+HCOO]-	406.97067	184.4
[M+CH3COO]-	420.98632	201.7
[M+Na-2H]-	382.94714	174.6
[M]+	361.97192	188.2
[M]-	361.97302	188.2

Literature stripe

literature stripe

Patent stripe

patents stripe