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]+ 220.079076 150.1
[M+Na]+ 242.061018 159.5
[M-H]- 218.064524 156.5
[M+NH4]+ 237.105623 167.7
[M+K]+ 258.034958 155.3
[M+H-H2O]+ 202.069060 137.7
[M+HCOO]- 264.070001 162.6
[M+CH3COO]- 278.085651 161.2
[M+Na-2H]- 240.046466 155.1
[M]+ 219.07125142 144.3
[M]- 219.07234858 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.