CID 43081785

1040081-91-1

Structural Information

Molecular Formula

C₈H₁₆N₂O₂

SMILES

CN1CCCN(CC1)CC(=O)O

InChI

InChI=1S/C8H16N2O2/c1-9-3-2-4-10(6-5-9)7-8(11)12/h2-7H2,1H3,(H,11,12)

InChIKey

AFADJPINXSRBIF-UHFFFAOYSA-N

Compound name

2-(4-methyl-1,4-diazepan-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 172.12119 Da
Monoisotopic Mass: -2.3
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]+	173.128466	133.2
[M+Na]+	195.110408	136.8
[M-H]-	171.113914	133.3
[M+NH4]+	190.155013	148.8
[M+K]+	211.084348	140.2
[M+H-H2O]+	155.118450	125.8
[M+HCOO]-	217.119391	148.8
[M+CH3COO]-	231.135041	179.4
[M+Na-2H]-	193.095856	136.6
[M]+	172.12064142	126.6
[M]-	172.12173858	126.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe