CID 9554759

Nsc335786

Structural Information

Molecular Formula
C12H16N4S
SMILES
CC1=NC(=CC=C1)/C(=N/NC(=S)NCC=C)/C
InChI
InChI=1S/C12H16N4S/c1-4-8-13-12(17)16-15-10(3)11-7-5-6-9(2)14-11/h4-7H,1,8H2,2-3H3,(H2,13,16,17)/b15-10+
InChIKey
VMYABJAXRHDNFL-XNTDXEJSSA-N
Compound name
1-[(E)-1-(6-methylpyridin-2-yl)ethylideneamino]-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

248.10957 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11685 157.6
[M+Na]+ 271.09879 163.2
[M-H]- 247.10229 161.0
[M+NH4]+ 266.14339 173.9
[M+K]+ 287.07273 159.0
[M+H-H2O]+ 231.10683 149.4
[M+HCOO]- 293.10777 177.4
[M+CH3COO]- 307.12342 202.3
[M+Na-2H]- 269.08424 159.8
[M]+ 248.10902 157.5
[M]- 248.11012 157.5
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.