CID 132108

1-methylspermidine

Structural Information

Molecular Formula

C₈H₂₁N₃

SMILES

CC(CCNCCCCN)N

InChI

InChI=1S/C8H21N3/c1-8(10)4-7-11-6-3-2-5-9/h8,11H,2-7,9-10H2,1H3

InChIKey

PZSFTBARUSGJTA-UHFFFAOYSA-N

Compound name

1-N-(4-aminobutyl)butane-1,3-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 22
References: 43
Patents: 159.17355 Da
Monoisotopic Mass: -0.6
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]+	160.18083	140.2
[M+Na]+	182.16277	143.7
[M-H]-	158.16627	138.9
[M+NH4]+	177.20737	159.5
[M+K]+	198.13671	142.6
[M+H-H2O]+	142.17081	133.9
[M+HCOO]-	204.17175	164.0
[M+CH3COO]-	218.18740	187.5
[M+Na-2H]-	180.14822	143.3
[M]+	159.17300	137.0
[M]-	159.17410	137.0

Literature stripe

literature stripe

Patent stripe

patents stripe