CID 9571830

Nsc670935

Structural Information

Molecular Formula
C12H16N4S
SMILES
CC1=NC(=CC=C1)/C=N/NC(=S)N2CCCC2
InChI
InChI=1S/C12H16N4S/c1-10-5-4-6-11(14-10)9-13-15-12(17)16-7-2-3-8-16/h4-6,9H,2-3,7-8H2,1H3,(H,15,17)/b13-9+
InChIKey
NTPQBGPSNWNHFH-UKTHLTGXSA-N
Compound name
N-[(E)-(6-methylpyridin-2-yl)methylideneamino]pyrrolidine-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

248.10957 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11685 156.7
[M+Na]+ 271.09879 162.9
[M-H]- 247.10229 161.9
[M+NH4]+ 266.14339 173.7
[M+K]+ 287.07273 159.1
[M+H-H2O]+ 231.10683 148.0
[M+HCOO]- 293.10777 175.0
[M+CH3COO]- 307.12342 196.3
[M+Na-2H]- 269.08424 157.8
[M]+ 248.10902 155.1
[M]- 248.11012 155.1
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.