CID 6476882

Schembl8167164

Structural Information

Molecular Formula
C12H15ClN4OS
SMILES
C1CCN(C1)C(=O)/C=C/CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C12H15ClN4OS/c13-9-8-10(14)16-12(15-9)19-7-3-4-11(18)17-5-1-2-6-17/h3-4,8H,1-2,5-7H2,(H2,14,15,16)/b4-3+
InChIKey
NRTBNQSBXMHVGW-ONEGZZNKSA-N
Compound name
(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylbut-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

298.06552 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.07280 167.1
[M+Na]+ 321.05474 174.9
[M-H]- 297.05824 169.3
[M+NH4]+ 316.09934 181.1
[M+K]+ 337.02868 168.8
[M+H-H2O]+ 281.06278 159.0
[M+HCOO]- 343.06372 176.5
[M+CH3COO]- 357.07937 198.6
[M+Na-2H]- 319.04019 165.0
[M]+ 298.06497 167.4
[M]- 298.06607 167.4
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