CID 368117

Brassicanal b

Structural Information

Molecular Formula

C₁₂H₁₁NO₂S

SMILES

CC1(CSC2=C(C3=CC=CC=C3N21)C=O)O

InChI

InChI=1S/C12H11NO2S/c1-12(15)7-16-11-9(6-14)8-4-2-3-5-10(8)13(11)12/h2-6,15H,7H2,1H3

InChIKey

ZIEFIDANMCIAOW-UHFFFAOYSA-N

Compound name

1-hydroxy-1-methyl-2H-[1,3]thiazolo[3,2-a]indole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 7
Patents: 233.05106 Da
Monoisotopic Mass: 1.7
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]+	234.05834	149.0
[M+Na]+	256.04028	162.0
[M-H]-	232.04378	153.7
[M+NH4]+	251.08488	174.2
[M+K]+	272.01422	157.6
[M+H-H2O]+	216.04832	145.3
[M+HCOO]-	278.04926	167.0
[M+CH3COO]-	292.06491	163.4
[M+Na-2H]-	254.02573	152.7
[M]+	233.05051	154.6
[M]-	233.05161	154.6

Literature stripe

literature stripe

Patent stripe

patents stripe