CID 83904772

Thietane-3-carbonitrile

Structural Information

Molecular Formula
C4H5NS
SMILES
C1C(CS1)C#N
InChI
InChI=1S/C4H5NS/c5-1-4-2-6-3-4/h4H,2-3H2
InChIKey
XRMUCNDIBWGVPF-UHFFFAOYSA-N
Compound name
thietane-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

99.01427 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.02155 110.0
[M+Na]+ 122.00349 118.1
[M-H]- 98.006994 114.5
[M+NH4]+ 117.04809 125.8
[M+K]+ 137.97743 121.5
[M+H-H2O]+ 82.011530 94.5
[M+HCOO]- 144.01247 124.6
[M+CH3COO]- 158.02812 181.7
[M+Na-2H]- 119.98894 115.0
[M]+ 99.013721 113.1
[M]- 99.014819 113.1
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