CID 292506

1,7-di-(sec.-butyl)-diethylenetriamine

Structural Information

Molecular Formula

C₁₂H₂₉N₃

SMILES

CCC(C)NCCNCCNC(C)CC

InChI

InChI=1S/C12H29N3/c1-5-11(3)14-9-7-13-8-10-15-12(4)6-2/h11-15H,5-10H2,1-4H3

InChIKey

GSCPTGNMEGRVNR-UHFFFAOYSA-N

Compound name

N'-butan-2-yl-N-[2-(butan-2-ylamino)ethyl]ethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 215.23615 Da
Monoisotopic Mass: 1.6
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]+	216.243426	159.2
[M+Na]+	238.225368	160.8
[M-H]-	214.228874	158.3
[M+NH4]+	233.269973	176.9
[M+K]+	254.199308	159.9
[M+H-H2O]+	198.233410	152.2
[M+HCOO]-	260.234351	182.0
[M+CH3COO]-	274.250001	201.8
[M+Na-2H]-	236.210816	161.0
[M]+	215.23560142	158.9
[M]-	215.23669858	158.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe