CID 11954907

(-)-brassicanal c

Structural Information

Molecular Formula

C₁₀H₉NO₃S

SMILES

COS(=O)C1=C(C2=CC=CC=C2N1)C=O

InChI

InChI=1S/C10H9NO3S/c1-14-15(13)10-8(6-12)7-4-2-3-5-9(7)11-10/h2-6,11H,1H3

InChIKey

OWWULYVDNVCJLP-UHFFFAOYSA-N

Compound name

methyl 3-formyl-1H-indole-2-sulfinate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 10
Patents: 223.03032 Da
Monoisotopic Mass: 1.4
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]+	224.037596	144.2
[M+Na]+	246.019538	155.4
[M-H]-	222.023044	147.4
[M+NH4]+	241.064143	164.4
[M+K]+	261.993478	151.6
[M+H-H2O]+	206.027580	138.9
[M+HCOO]-	268.028521	162.7
[M+CH3COO]-	282.044171	182.9
[M+Na-2H]-	244.004986	147.6
[M]+	223.02977142	149.7
[M]-	223.03086858	149.7

Literature stripe

literature stripe

Patent stripe

patents stripe