CID 15681309

117086-95-0

Structural Information

Molecular Formula

C₁₁H₁₂ClNO

SMILES

CC1(CN(C2=CC=CC=C21)C(=O)Cl)C

InChI

InChI=1S/C11H12ClNO/c1-11(2)7-13(10(12)14)9-6-4-3-5-8(9)11/h3-6H,7H2,1-2H3

InChIKey

POYLFPBSYQFPHK-UHFFFAOYSA-N

Compound name

3,3-dimethyl-2H-indole-1-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 209.06075 Da
Monoisotopic Mass: 3.3
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]+	210.06803	143.5
[M+Na]+	232.04997	154.2
[M-H]-	208.05347	147.1
[M+NH4]+	227.09457	167.2
[M+K]+	248.02391	149.8
[M+H-H2O]+	192.05801	138.7
[M+HCOO]-	254.05895	160.2
[M+CH3COO]-	268.07460	184.6
[M+Na-2H]-	230.03542	148.3
[M]+	209.06020	145.7
[M]-	209.06130	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe