CID 5351307

71555-25-4

Structural Information

Molecular Formula
C11H14N4S
SMILES
C/C(=N\NC(=S)N1CCC1)/C2=CC=CC=N2
InChI
InChI=1S/C11H14N4S/c1-9(10-5-2-3-6-12-10)13-14-11(16)15-7-4-8-15/h2-3,5-6H,4,7-8H2,1H3,(H,14,16)/b13-9+
InChIKey
XDHBUMNIQRLHGO-UKTHLTGXSA-N
Compound name
N-[(E)-1-pyridin-2-ylethylideneamino]azetidine-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

85
Patents

234.09392 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.10120 152.3
[M+Na]+ 257.08314 155.6
[M-H]- 233.08664 156.5
[M+NH4]+ 252.12774 160.9
[M+K]+ 273.05708 155.9
[M+H-H2O]+ 217.09118 136.7
[M+HCOO]- 279.09212 168.1
[M+CH3COO]- 293.10777 197.8
[M+Na-2H]- 255.06859 154.5
[M]+ 234.09337 158.9
[M]- 234.09447 158.9
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

patents stripe