CID 18684894

Schembl1607911

Structural Information

Molecular Formula

C₁₃H₁₇NO

SMILES

CC1=CC2=C(C=C1)N(CC2(C)C)C(=O)C

InChI

InChI=1S/C13H17NO/c1-9-5-6-12-11(7-9)13(3,4)8-14(12)10(2)15/h5-7H,8H2,1-4H3

InChIKey

QDBIEESHWBUKNY-UHFFFAOYSA-N

Compound name

1-(3,3,5-trimethyl-2H-indol-1-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 11
Patents: 203.13101 Da
Monoisotopic Mass: 2.6
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]+	204.13829	145.0
[M+Na]+	226.12023	155.0
[M-H]-	202.12373	148.9
[M+NH4]+	221.16483	168.5
[M+K]+	242.09417	152.1
[M+H-H2O]+	186.12827	139.8
[M+HCOO]-	248.12921	165.6
[M+CH3COO]-	262.14486	188.0
[M+Na-2H]-	224.10568	148.7
[M]+	203.13046	146.4
[M]-	203.13156	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe