CID 106231

2-butene-1,4-diamine, n-(3-aminopropyl)-

Structural Information

Molecular Formula
C7H17N3
SMILES
C(CN)CNCC=CCN
InChI
InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2
InChIKey
WLSWOWSGPRTMKO-UHFFFAOYSA-N
Compound name
N'-(3-aminopropyl)but-2-ene-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

143.14224 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.149516 133.2
[M+Na]+ 166.131458 137.7
[M-H]- 142.134964 132.0
[M+NH4]+ 161.176063 153.2
[M+K]+ 182.105398 135.8
[M+H-H2O]+ 126.139500 127.2
[M+HCOO]- 188.140441 158.5
[M+CH3COO]- 202.156091 182.1
[M+Na-2H]- 164.116906 138.2
[M]+ 143.14169142 129.5
[M]- 143.14278858 129.5
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