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

11
Patents

128.04082 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.04810 129.2
[M+Na]+ 151.03004 139.4
[M-H]- 127.03354 133.0
[M+NH4]+ 146.07464 152.6
[M+K]+ 167.00398 136.7
[M+H-H2O]+ 111.03808 118.5
[M+HCOO]- 173.03902 144.8
[M+CH3COO]- 187.05467 182.5
[M+Na-2H]- 149.01549 132.6
[M]+ 128.04027 122.1
[M]- 128.04137 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