CID 6476886

Schembl8179922

Structural Information

Molecular Formula
C11H15ClN4OS
SMILES
CCN(C)C(=O)/C=C/CSC1=NC(=CC(=N1)Cl)N
InChI
InChI=1S/C11H15ClN4OS/c1-3-16(2)10(17)5-4-6-18-11-14-8(12)7-9(13)15-11/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15)/b5-4+
InChIKey
SMEXPIBTHBJCLQ-SNAWJCMRSA-N
Compound name
(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-ethyl-N-methylbut-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

286.06552 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.07280 163.0
[M+Na]+ 309.05474 170.9
[M-H]- 285.05824 165.0
[M+NH4]+ 304.09934 177.6
[M+K]+ 325.02868 166.0
[M+H-H2O]+ 269.06278 155.6
[M+HCOO]- 331.06372 175.8
[M+CH3COO]- 345.07937 204.8
[M+Na-2H]- 307.04019 163.3
[M]+ 286.06497 167.3
[M]- 286.06607 167.3
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