CID 1416277

2-cyanoethanethioamide

Structural Information

Molecular Formula
C3H4N2S
SMILES
C(C#N)C(=S)N
InChI
InChI=1S/C3H4N2S/c4-2-1-3(5)6/h1H2,(H2,5,6)
InChIKey
BHPYMZQTCPRLNR-UHFFFAOYSA-N
Compound name
2-cyanoethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1591
Patents

100.00952 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.01680 121.4
[M+Na]+ 122.99874 130.9
[M-H]- 99.002244 122.9
[M+NH4]+ 118.04334 142.4
[M+K]+ 138.97268 130.3
[M+H-H2O]+ 83.006780 110.4
[M+HCOO]- 145.00772 136.9
[M+CH3COO]- 159.02337 180.9
[M+Na-2H]- 120.98419 124.4
[M]+ 100.00897 115.7
[M]- 100.01007 115.7
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