CID 107712

Dl-homocysteine thiolactone

Structural Information

Molecular Formula
C4H7NOS
SMILES
C1CSC(=O)C1N
InChI
InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2
InChIKey
KIWQWJKWBHZMDT-UHFFFAOYSA-N
Compound name
3-aminothiolan-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

423
References

2516
Patents

117.02483 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.03211 120.8
[M+Na]+ 140.01405 128.8
[M-H]- 116.01755 124.3
[M+NH4]+ 135.05865 145.1
[M+K]+ 155.98799 127.3
[M+H-H2O]+ 100.02209 116.1
[M+HCOO]- 162.02303 140.1
[M+CH3COO]- 176.03868 167.2
[M+Na-2H]- 137.99950 122.5
[M]+ 117.02428 118.3
[M]- 117.02538 118.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe