CID 6445416

Bicarbamimide, 2-(2-butenyl)-3-phenyl-

Structural Information

Molecular Formula
C12H13N3O2
SMILES
C/C=C/CN1C(=O)NC(=O)N1C2=CC=CC=C2
InChI
InChI=1S/C12H13N3O2/c1-2-3-9-14-11(16)13-12(17)15(14)10-7-5-4-6-8-10/h2-8H,9H2,1H3,(H,13,16,17)/b3-2+
InChIKey
PYSKKWDUGFJANK-NSCUHMNNSA-N
Compound name
1-[(E)-but-2-enyl]-2-phenyl-1,2,4-triazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.10077 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.108046 150.4
[M+Na]+ 254.089988 161.0
[M-H]- 230.093494 152.6
[M+NH4]+ 249.134593 165.7
[M+K]+ 270.063928 155.6
[M+H-H2O]+ 214.098030 141.9
[M+HCOO]- 276.098971 171.6
[M+CH3COO]- 290.114621 186.1
[M+Na-2H]- 252.075436 154.0
[M]+ 231.10022142 151.0
[M]- 231.10131858 151.0
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

No patent data available for this compound.