CID 387523

Nsc681429

Structural Information

Molecular Formula
C17H29N3O4
SMILES
CCCCCCN1C(=O)C(=C(NC1=O)C(=O)OCCCCCC)N
InChI
InChI=1S/C17H29N3O4/c1-3-5-7-9-11-20-15(21)13(18)14(19-17(20)23)16(22)24-12-10-8-6-4-2/h3-12,18H2,1-2H3,(H,19,23)
InChIKey
NIUCMZDPZXOFAK-UHFFFAOYSA-N
Compound name
hexyl 5-amino-3-hexyl-2,4-dioxo-1H-pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.21582 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.22310 182.5
[M+Na]+ 362.20504 189.1
[M-H]- 338.20854 181.3
[M+NH4]+ 357.24964 192.8
[M+K]+ 378.17898 184.7
[M+H-H2O]+ 322.21308 173.8
[M+HCOO]- 384.21402 201.0
[M+CH3COO]- 398.22967 213.7
[M+Na-2H]- 360.19049 181.4
[M]+ 339.21527 187.1
[M]- 339.21637 187.1
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

No patent data available for this compound.