CID 417779

1222-30-6

Structural Information

Molecular Formula
C11H14N6OS
SMILES
CC1=C(C(=NC(=N1)NC(=O)C)SC(=N)N)CCC#N
InChI
InChI=1S/C11H14N6OS/c1-6-8(4-3-5-12)9(19-10(13)14)17-11(15-6)16-7(2)18/h3-4H2,1-2H3,(H3,13,14)(H,15,16,17,18)
InChIKey
MULPGLGDMQKIFP-UHFFFAOYSA-N
Compound name
[2-acetamido-5-(2-cyanoethyl)-6-methylpyrimidin-4-yl] carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.09497 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.10225 167.3
[M+Na]+ 301.08419 174.8
[M-H]- 277.08769 167.6
[M+NH4]+ 296.12879 178.6
[M+K]+ 317.05813 172.2
[M+H-H2O]+ 261.09223 152.3
[M+HCOO]- 323.09317 180.2
[M+CH3COO]- 337.10882 216.2
[M+Na-2H]- 299.06964 166.8
[M]+ 278.09442 161.8
[M]- 278.09552 161.8
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.