CID 65142137

4-(phenylsulfanyl)oxane-4-carbonitrile

Structural Information

Molecular Formula
C12H13NOS
SMILES
C1COCCC1(C#N)SC2=CC=CC=C2
InChI
InChI=1S/C12H13NOS/c13-10-12(6-8-14-9-7-12)15-11-4-2-1-3-5-11/h1-5H,6-9H2
InChIKey
GVOAKHUSHHGZQY-UHFFFAOYSA-N
Compound name
4-phenylsulfanyloxane-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.0718 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.07908 150.1
[M+Na]+ 242.06102 159.5
[M-H]- 218.06452 156.5
[M+NH4]+ 237.10562 167.7
[M+K]+ 258.03496 155.3
[M+H-H2O]+ 202.06906 137.7
[M+HCOO]- 264.07000 162.6
[M+CH3COO]- 278.08565 161.2
[M+Na-2H]- 240.04647 155.1
[M]+ 219.07125 144.3
[M]- 219.07235 144.3
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

No patent data available for this compound.