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

40
Patents

113.02992 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.03720 115.3
[M+Na]+ 136.01914 120.9
[M-H]- 112.02264 120.2
[M+NH4]+ 131.06374 132.1
[M+K]+ 151.99308 122.8
[M+H-H2O]+ 96.027180 104.3
[M+HCOO]- 158.02812 134.9
[M+CH3COO]- 172.04377 174.7
[M+Na-2H]- 134.00459 119.9
[M]+ 113.02937 123.5
[M]- 113.03047 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