CID 13935664

2-(isothiocyanatomethyl)oxane

Structural Information

Molecular Formula
C7H11NOS
SMILES
C1CCOC(C1)CN=C=S
InChI
InChI=1S/C7H11NOS/c10-6-8-5-7-3-1-2-4-9-7/h7H,1-5H2
InChIKey
PCNTUVQTXYISAZ-UHFFFAOYSA-N
Compound name
2-(isothiocyanatomethyl)oxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

157.05614 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.06342 133.1
[M+Na]+ 180.04536 143.4
[M+NH4]+ 175.08996 142.4
[M+K]+ 196.01930 135.0
[M-H]- 156.04886 137.3
[M+Na-2H]- 178.03081 137.9
[M]+ 157.05559 136.0
[M]- 157.05669 136.0
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