CID 58015291

1309562-91-1

Structural Information

Molecular Formula

C₅H₁₄N₂

SMILES

C[C@H](CCNC)N

InChI

InChI=1S/C5H14N2/c1-5(6)3-4-7-2/h5,7H,3-4,6H2,1-2H3/t5-/m1/s1

InChIKey

ZOKREBLWJYZZLL-RXMQYKEDSA-N

Compound name

(3R)-1-N-methylbutane-1,3-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 102.1157 Da
Monoisotopic Mass: -0.4
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]+	103.122976	123.4
[M+Na]+	125.104918	129.1
[M-H]-	101.108424	123.3
[M+NH4]+	120.149523	145.8
[M+K]+	141.078858	129.1
[M+H-H2O]+	85.112960	118.4
[M+HCOO]-	147.113901	147.9
[M+CH3COO]-	161.129551	173.9
[M+Na-2H]-	123.090366	129.0
[M]+	102.11515142	120.9
[M]-	102.11624858	120.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe