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]+ 158.063416 131.4
[M+Na]+ 180.045358 137.0
[M-H]- 156.048864 136.4
[M+NH4]+ 175.089963 151.7
[M+K]+ 196.019298 136.4
[M+H-H2O]+ 140.053400 125.4
[M+HCOO]- 202.054341 149.3
[M+CH3COO]- 216.069991 177.2
[M+Na-2H]- 178.030806 136.1
[M]+ 157.05559142 130.0
[M]- 157.05668858 130.0
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