CID 30949

Butalamine

Structural Information

Molecular Formula
C18H28N4O
SMILES
CCCCN(CCCC)CCNC1=NC(=NO1)C2=CC=CC=C2
InChI
InChI=1S/C18H28N4O/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3,(H,19,20,21)
InChIKey
VYWQZAARVNRSTR-UHFFFAOYSA-N
Compound name
N',N'-dibutyl-N-(3-phenyl-1,2,4-oxadiazol-5-yl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

968
Patents

316.22632 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.233596 179.6
[M+Na]+ 339.215538 183.6
[M-H]- 315.219044 184.6
[M+NH4]+ 334.260143 191.6
[M+K]+ 355.189478 181.3
[M+H-H2O]+ 299.223580 168.9
[M+HCOO]- 361.224521 202.6
[M+CH3COO]- 375.240171 215.5
[M+Na-2H]- 337.200986 183.1
[M]+ 316.22577142 184.0
[M]- 316.22686858 184.0
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