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

2
Patents

137.00476 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.012036 126.6
[M+Na]+ 159.993978 138.2
[M-H]- 135.997484 126.9
[M+NH4]+ 155.038583 143.8
[M+K]+ 175.967918 134.9
[M+H-H2O]+ 120.002020 113.8
[M+HCOO]- 182.002961 139.9
[M+CH3COO]- 196.018611 138.5
[M+Na-2H]- 157.979426 131.6
[M]+ 137.00421142 120.9
[M]- 137.00530858 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