CID 16228728

3-aminothiolane-3-carbonitrile

Structural Information

Molecular Formula
C5H8N2S
SMILES
C1CSCC1(C#N)N
InChI
InChI=1S/C5H8N2S/c6-3-5(7)1-2-8-4-5/h1-2,4,7H2
InChIKey
QCTFJYRKJWUANN-UHFFFAOYSA-N
Compound name
3-aminothiolane-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

128.04082 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.048096 129.2
[M+Na]+ 151.030038 139.4
[M-H]- 127.033544 133.0
[M+NH4]+ 146.074643 152.6
[M+K]+ 167.003978 136.7
[M+H-H2O]+ 111.038080 118.5
[M+HCOO]- 173.039021 144.8
[M+CH3COO]- 187.054671 182.5
[M+Na-2H]- 149.015486 132.6
[M]+ 128.04027142 122.1
[M]- 128.04136858 122.1
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