CID 3041202

Brn 0397712

Structural Information

Molecular Formula
C9H9N3OS
SMILES
CN(C)C(=S)OC1=C(N=CC=C1)C#N
InChI
InChI=1S/C9H9N3OS/c1-12(2)9(14)13-8-4-3-5-11-7(8)6-10/h3-5H,1-2H3
InChIKey
VXHOMMNKYLLAAB-UHFFFAOYSA-N
Compound name
O-[(2-cyano-3-pyridinyl)] N,N-dimethylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.04663 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.053906 147.6
[M+Na]+ 230.035848 157.2
[M-H]- 206.039354 151.4
[M+NH4]+ 225.080453 164.3
[M+K]+ 246.009788 155.7
[M+H-H2O]+ 190.043890 133.9
[M+HCOO]- 252.044831 162.8
[M+CH3COO]- 266.060481 200.5
[M+Na-2H]- 228.021296 150.0
[M]+ 207.04608142 145.4
[M]- 207.04717858 145.4
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.