CID 23627211

1613380-81-6

Structural Information

Molecular Formula
C18H18N4OS
SMILES
CC#CC1=CC(=CN=C1)C2=CSC(=C2)[C@@]3(CC(=O)N(C(=N3)N)C)C
InChI
InChI=1S/C18H18N4OS/c1-4-5-12-6-13(10-20-9-12)14-7-15(24-11-14)18(2)8-16(23)22(3)17(19)21-18/h6-7,9-11H,8H2,1-3H3,(H2,19,21)/t18-/m0/s1
InChIKey
IKFZEHQGULJMKI-SFHVURJKSA-N
Compound name
(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynylpyridin-3-yl)thiophen-2-yl]-5H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

50
Patents

338.12012 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.12740 182.6
[M+Na]+ 361.10934 194.6
[M-H]- 337.11284 185.9
[M+NH4]+ 356.15394 194.5
[M+K]+ 377.08328 186.2
[M+H-H2O]+ 321.11738 167.5
[M+HCOO]- 383.11832 191.4
[M+CH3COO]- 397.13397 190.9
[M+Na-2H]- 359.09479 179.7
[M]+ 338.11957 177.2
[M]- 338.12067 177.2
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