CID 135584193

2(6-isocyanatohexylaminocarbonylamino)-6-methyl-4[1h]pyrimidinone

Structural Information

Molecular Formula
C13H19N5O3
SMILES
CC1=CC(=O)NC(=N1)NC(=O)NCCCCCCN=C=O
InChI
InChI=1S/C13H19N5O3/c1-10-8-11(20)17-12(16-10)18-13(21)15-7-5-3-2-4-6-14-9-19/h8H,2-7H2,1H3,(H3,15,16,17,18,20,21)
InChIKey
KMNKECSEFVPPNJ-UHFFFAOYSA-N
Compound name
1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

177
Patents

293.1488 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.15608 167.2
[M+Na]+ 316.13802 172.9
[M-H]- 292.14152 167.9
[M+NH4]+ 311.18262 179.1
[M+K]+ 332.11196 169.4
[M+H-H2O]+ 276.14606 157.8
[M+HCOO]- 338.14700 191.3
[M+CH3COO]- 352.16265 208.2
[M+Na-2H]- 314.12347 172.0
[M]+ 293.14825 168.6
[M]- 293.14935 168.6
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.