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: 11
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]+	224.03760	145.7
[M+Na]+	246.01954	158.0
[M+NH4]+	241.06414	153.5
[M+K]+	261.99348	152.2
[M-H]-	222.02304	146.2
[M+Na-2H]-	244.00499	150.3
[M]+	223.02977	147.9
[M]-	223.03087	147.9

Literature stripe

literature stripe

Patent stripe

patents stripe