CID 88787863

4-pyrimidinecarbonitrile, 2,3-dihydro-2-thioxo-

Structural Information

Molecular Formula
C5H3N3S
SMILES
C1=C(NC(=S)N=C1)C#N
InChI
InChI=1S/C5H3N3S/c6-3-4-1-2-7-5(9)8-4/h1-2H,(H,7,8,9)
InChIKey
SKEOFJGCGAOJAR-UHFFFAOYSA-N
Compound name
2-sulfanylidene-1H-pyrimidine-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

137.00476 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.01204 126.6
[M+Na]+ 159.99398 138.2
[M-H]- 135.99748 126.9
[M+NH4]+ 155.03858 143.8
[M+K]+ 175.96792 134.9
[M+H-H2O]+ 120.00202 113.8
[M+HCOO]- 182.00296 139.9
[M+CH3COO]- 196.01861 138.5
[M+Na-2H]- 157.97943 131.6
[M]+ 137.00421 120.9
[M]- 137.00531 120.9
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

patents stripe