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

59
Patents

99.01427 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.021546 110.0
[M+Na]+ 122.003488 118.1
[M-H]- 98.006994 114.5
[M+NH4]+ 117.048093 125.8
[M+K]+ 137.977428 121.5
[M+H-H2O]+ 82.011530 94.5
[M+HCOO]- 144.012471 124.6
[M+CH3COO]- 158.028121 181.7
[M+Na-2H]- 119.988936 115.0
[M]+ 99.01372142 113.1
[M]- 99.01481858 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