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

183
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

literature stripe

Patent stripe

patents stripe