CID 3063574

Bicarbamimide, 2-hexyl-3-phenyl-

Structural Information

Molecular Formula
C14H19N3O2
SMILES
CCCCCCN1C(=O)NC(=O)N1C2=CC=CC=C2
InChI
InChI=1S/C14H19N3O2/c1-2-3-4-8-11-16-13(18)15-14(19)17(16)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H,15,18,19)
InChIKey
SMJUUWGWPHPKAJ-UHFFFAOYSA-N
Compound name
1-hexyl-2-phenyl-1,2,4-triazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

261.14774 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.155016 160.0
[M+Na]+ 284.136958 169.3
[M-H]- 260.140464 161.8
[M+NH4]+ 279.181563 174.1
[M+K]+ 300.110898 164.0
[M+H-H2O]+ 244.145000 151.0
[M+HCOO]- 306.145941 180.4
[M+CH3COO]- 320.161591 193.6
[M+Na-2H]- 282.122406 162.6
[M]+ 261.14719142 162.1
[M]- 261.14828858 162.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe