CID 3018361

Einecs 276-782-4

Structural Information

Molecular Formula
C18H20N4O2S
SMILES
CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCSCC3=CC=CO3
InChI
InChI=1S/C18H20N4O2S/c1-13-4-5-14(10-20-13)9-15-11-21-18(22-17(15)23)19-6-8-25-12-16-3-2-7-24-16/h2-5,7,10-11H,6,8-9,12H2,1H3,(H2,19,21,22,23)
InChIKey
NLSZIIMWVUOOAT-UHFFFAOYSA-N
Compound name
2-[2-(furan-2-ylmethylsulfanyl)ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

356.1307 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.137976 182.4
[M+Na]+ 379.119918 191.0
[M-H]- 355.123424 188.2
[M+NH4]+ 374.164523 191.4
[M+K]+ 395.093858 184.6
[M+H-H2O]+ 339.127960 172.7
[M+HCOO]- 401.128901 198.2
[M+CH3COO]- 415.144551 192.1
[M+Na-2H]- 377.105366 183.8
[M]+ 356.13015142 186.1
[M]- 356.13124858 186.1
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

patents stripe