CID 9579565

Chembl111137

Structural Information

Molecular Formula
C11H15N5S
SMILES
C/C(=N\NC(=S)N1CCCC1)/C2=NC=NC=C2
InChI
InChI=1S/C11H15N5S/c1-9(10-4-5-12-8-13-10)14-15-11(17)16-6-2-3-7-16/h4-5,8H,2-3,6-7H2,1H3,(H,15,17)/b14-9+
InChIKey
UVZQACBGUUBDMJ-NTEUORMPSA-N
Compound name
N-[(E)-1-pyrimidin-4-ylethylideneamino]pyrrolidine-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

249.10481 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.11209 156.2
[M+Na]+ 272.09403 161.7
[M-H]- 248.09753 160.0
[M+NH4]+ 267.13863 171.4
[M+K]+ 288.06797 158.5
[M+H-H2O]+ 232.10207 146.8
[M+HCOO]- 294.10301 172.5
[M+CH3COO]- 308.11866 195.8
[M+Na-2H]- 270.07948 157.6
[M]+ 249.10426 153.8
[M]- 249.10536 153.8
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.