CID 6476880

Schembl27480959

Structural Information

Molecular Formula
C13H17ClN4OS
SMILES
C1CCN(CC1)C(=O)/C=C/CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C13H17ClN4OS/c14-10-9-11(15)17-13(16-10)20-8-4-5-12(19)18-6-2-1-3-7-18/h4-5,9H,1-3,6-8H2,(H2,15,16,17)/b5-4+
InChIKey
MYLWROYTHQFZIO-SNAWJCMRSA-N
Compound name
(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-piperidin-1-ylbut-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

312.08115 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.08843 169.6
[M+Na]+ 335.07037 175.8
[M-H]- 311.07387 170.8
[M+NH4]+ 330.11497 180.9
[M+K]+ 351.04431 169.2
[M+H-H2O]+ 295.07841 160.9
[M+HCOO]- 357.07935 176.3
[M+CH3COO]- 371.09500 202.1
[M+Na-2H]- 333.05582 169.0
[M]+ 312.08060 168.0
[M]- 312.08170 168.0
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