CID 20434699

Isothiocyanatocyclobutane

Structural Information

Molecular Formula
C5H7NS
SMILES
C1CC(C1)N=C=S
InChI
InChI=1S/C5H7NS/c7-4-6-5-2-1-3-5/h5H,1-3H2
InChIKey
TYBYIZTZTUDQCB-UHFFFAOYSA-N
Compound name
isothiocyanatocyclobutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

113.02992 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.037196 115.3
[M+Na]+ 136.019138 120.9
[M-H]- 112.022644 120.2
[M+NH4]+ 131.063743 132.1
[M+K]+ 151.993078 122.8
[M+H-H2O]+ 96.027180 104.3
[M+HCOO]- 158.028121 134.9
[M+CH3COO]- 172.043771 174.7
[M+Na-2H]- 134.004586 119.9
[M]+ 113.02937142 123.5
[M]- 113.03046858 123.5
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