CID 384835

Nsc675353

Structural Information

Molecular Formula

C₁₀H₁₂ClNO₃S

SMILES

CS(=O)(=O)N1CC(C2=C1C=C(C=C2)O)CCl

InChI

InChI=1S/C10H12ClNO3S/c1-16(14,15)12-6-7(5-11)9-3-2-8(13)4-10(9)12/h2-4,7,13H,5-6H2,1H3

InChIKey

NKRUFEUYGKNSDG-UHFFFAOYSA-N

Compound name

3-(chloromethyl)-1-methylsulfonyl-2,3-dihydroindol-6-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 261.02264 Da
Monoisotopic Mass: 1.1
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]+	262.02992	154.4
[M+Na]+	284.01186	165.6
[M-H]-	260.01536	157.3
[M+NH4]+	279.05646	174.2
[M+K]+	299.98580	160.6
[M+H-H2O]+	244.01990	150.6
[M+HCOO]-	306.02084	164.8
[M+CH3COO]-	320.03649	188.1
[M+Na-2H]-	281.99731	156.9
[M]+	261.02209	159.4
[M]-	261.02319	159.4

Literature stripe

literature stripe

Patent stripe

patents stripe