CID 12619659

835-40-5

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂

SMILES

CC(C)(CC1=CNC2=CC=CC=C21)[N+](=O)[O-]

InChI

InChI=1S/C12H14N2O2/c1-12(2,14(15)16)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,7H2,1-2H3

InChIKey

OCYGHQRIKVNSLX-UHFFFAOYSA-N

Compound name

3-(2-methyl-2-nitropropyl)-1H-indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 218.10553 Da
Monoisotopic Mass: 2.9
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]+	219.112806	147.4
[M+Na]+	241.094748	155.3
[M-H]-	217.098254	150.0
[M+NH4]+	236.139353	166.2
[M+K]+	257.068688	147.7
[M+H-H2O]+	201.102790	146.2
[M+HCOO]-	263.103731	169.9
[M+CH3COO]-	277.119381	180.1
[M+Na-2H]-	239.080196	157.0
[M]+	218.10498142	146.7
[M]-	218.10607858	146.7

Literature stripe

literature stripe

Patent stripe

patents stripe