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 131.4
[M+Na]+ 180.04536 137.0
[M-H]- 156.04886 136.4
[M+NH4]+ 175.08996 151.7
[M+K]+ 196.01930 136.4
[M+H-H2O]+ 140.05340 125.4
[M+HCOO]- 202.05434 149.3
[M+CH3COO]- 216.06999 177.2
[M+Na-2H]- 178.03081 136.1
[M]+ 157.05559 130.0
[M]- 157.05669 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