CID 99930

40027-50-7

Structural Information

Molecular Formula

C₁₃H₁₇NO₂

SMILES

CC1=CC=CC=C1N(CC2CO2)CC3CO3

InChI

InChI=1S/C13H17NO2/c1-10-4-2-3-5-13(10)14(6-11-8-15-11)7-12-9-16-12/h2-5,11-12H,6-9H2,1H3

InChIKey

OVEUFHOBGCSKSH-UHFFFAOYSA-N

Compound name

2-methyl-N,N-bis(oxiran-2-ylmethyl)aniline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 6011
Patents: 219.12593 Da
Monoisotopic Mass: 1.8
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]+	220.133206	155.0
[M+Na]+	242.115148	161.9
[M-H]-	218.118654	166.9
[M+NH4]+	237.159753	160.5
[M+K]+	258.089088	163.6
[M+H-H2O]+	202.123190	147.4
[M+HCOO]-	264.124131	175.6
[M+CH3COO]-	278.139781	204.5
[M+Na-2H]-	240.100596	160.2
[M]+	219.12538142	161.8
[M]-	219.12647858	161.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe