CID 8111

Diethylenetriamine

Structural Information

Molecular Formula
C4H13N3
SMILES
C(CNCCN)N
InChI
InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2
InChIKey
RPNUMPOLZDHAAY-UHFFFAOYSA-N
Compound name
N'-(2-aminoethyl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

873
References

48934
Patents

103.11095 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 104.118226 120.8
[M+Na]+ 126.100168 126.2
[M-H]- 102.103674 120.1
[M+NH4]+ 121.144773 142.5
[M+K]+ 142.074108 125.7
[M+H-H2O]+ 86.108210 115.3
[M+HCOO]- 148.109151 146.9
[M+CH3COO]- 162.124801 174.5
[M+Na-2H]- 124.085616 127.4
[M]+ 103.11040142 116.8
[M]- 103.11149858 116.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe