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]+ 140.05286 111.3
[M+Na]+ 162.03480 117.4
[M-H]- 138.03830 117.1
[M+NH4]+ 157.07940 121.2
[M+K]+ 178.00874 122.8
[M+H-H2O]+ 122.04284 93.5
[M+HCOO]- 184.04378 123.2
[M+CH3COO]- 198.05943 196.3
[M+Na-2H]- 160.02025 116.8
[M]+ 139.04503 121.2
[M]- 139.04613 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.