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-cyanopyridin-3-yl) 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]+ 208.05391 147.6
[M+Na]+ 230.03585 157.2
[M-H]- 206.03935 151.4
[M+NH4]+ 225.08045 164.3
[M+K]+ 246.00979 155.7
[M+H-H2O]+ 190.04389 133.9
[M+HCOO]- 252.04483 162.8
[M+CH3COO]- 266.06048 200.5
[M+Na-2H]- 228.02130 150.0
[M]+ 207.04608 145.4
[M]- 207.04718 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.