CID 6476884

(e)-n-allyl-4-(4-amino-6-chloro-pyrimidin-2-yl)sulfanyl-n-methyl-but-2-enamide

Structural Information

Molecular Formula
C12H15ClN4OS
SMILES
CN(CC=C)C(=O)/C=C/CSC1=NC(=CC(=N1)Cl)N
InChI
InChI=1S/C12H15ClN4OS/c1-3-6-17(2)11(18)5-4-7-19-12-15-9(13)8-10(14)16-12/h3-5,8H,1,6-7H2,2H3,(H2,14,15,16)/b5-4+
InChIKey
PXARCHNKDOXULK-SNAWJCMRSA-N
Compound name
(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-methyl-N-prop-2-enylbut-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.06552 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.07280 166.6
[M+Na]+ 321.05474 174.4
[M-H]- 297.05824 168.4
[M+NH4]+ 316.09934 180.7
[M+K]+ 337.02868 168.6
[M+H-H2O]+ 281.06278 159.1
[M+HCOO]- 343.06372 179.3
[M+CH3COO]- 357.07937 207.0
[M+Na-2H]- 319.04019 166.4
[M]+ 298.06497 170.6
[M]- 298.06607 170.6
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

No patent data available for this compound.