CID 9579560

Chembl323916

Structural Information

Molecular Formula
C12H17N5S
SMILES
CC1=NN=C(C=C1)/C(=N/NC(=S)N2CCCC2)/C
InChI
InChI=1S/C12H17N5S/c1-9-5-6-11(15-13-9)10(2)14-16-12(18)17-7-3-4-8-17/h5-6H,3-4,7-8H2,1-2H3,(H,16,18)/b14-10+
InChIKey
KKPYZRPDSXLSAW-GXDHUFHOSA-N
Compound name
N-[(E)-1-(6-methylpyridazin-3-yl)ethylideneamino]pyrrolidine-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

263.12045 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.12773 161.0
[M+Na]+ 286.10967 167.0
[M-H]- 262.11317 165.0
[M+NH4]+ 281.15427 176.0
[M+K]+ 302.08361 163.5
[M+H-H2O]+ 246.11771 151.7
[M+HCOO]- 308.11865 177.0
[M+CH3COO]- 322.13430 199.9
[M+Na-2H]- 284.09512 161.2
[M]+ 263.11990 159.3
[M]- 263.12100 159.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.