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

1
Patents

261.14774 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.15502 160.0
[M+Na]+ 284.13696 169.3
[M-H]- 260.14046 161.8
[M+NH4]+ 279.18156 174.1
[M+K]+ 300.11090 164.0
[M+H-H2O]+ 244.14500 151.0
[M+HCOO]- 306.14594 180.4
[M+CH3COO]- 320.16159 193.6
[M+Na-2H]- 282.12241 162.6
[M]+ 261.14719 162.1
[M]- 261.14829 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