CID 3000752

6-amino-2-mercapto-5-nonyl-4-pyrimidol

Structural Information

Molecular Formula
C13H23N3OS
SMILES
CCCCCCCCCC1=C(NC(=S)NC1=O)N
InChI
InChI=1S/C13H23N3OS/c1-2-3-4-5-6-7-8-9-10-11(14)15-13(18)16-12(10)17/h2-9H2,1H3,(H4,14,15,16,17,18)
InChIKey
MLNHTHPXAGPNAW-UHFFFAOYSA-N
Compound name
6-amino-5-nonyl-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.1562 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.16348 162.5
[M+Na]+ 292.14542 169.9
[M-H]- 268.14892 160.1
[M+NH4]+ 287.19002 175.6
[M+K]+ 308.11936 162.5
[M+H-H2O]+ 252.15346 155.2
[M+HCOO]- 314.15440 175.7
[M+CH3COO]- 328.17005 195.8
[M+Na-2H]- 290.13087 161.7
[M]+ 269.15565 162.6
[M]- 269.15675 162.6
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.