CID 177848474

2-thiaspiro[3.3]heptane-6-carbonitrile

Structural Information

Molecular Formula
C7H9NS
SMILES
C1C(CC12CSC2)C#N
InChI
InChI=1S/C7H9NS/c8-3-6-1-7(2-6)4-9-5-7/h6H,1-2,4-5H2
InChIKey
LZINWJCYMNUOAA-UHFFFAOYSA-N
Compound name
2-thiaspiro[3.3]heptane-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

139.04558 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.052856 111.3
[M+Na]+ 162.034798 117.4
[M-H]- 138.038304 117.1
[M+NH4]+ 157.079403 121.2
[M+K]+ 178.008738 122.8
[M+H-H2O]+ 122.042840 93.5
[M+HCOO]- 184.043781 123.2
[M+CH3COO]- 198.059431 196.3
[M+Na-2H]- 160.020246 116.8
[M]+ 139.04503142 121.2
[M]- 139.04612858 121.2
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.