CID 336313

4-aminothiane-4-carboxylic acid

Structural Information

Molecular Formula
C6H11NO2S
SMILES
C1CSCCC1(C(=O)O)N
InChI
InChI=1S/C6H11NO2S/c7-6(5(8)9)1-3-10-4-2-6/h1-4,7H2,(H,8,9)
InChIKey
WIPRZHGCPZSPLJ-UHFFFAOYSA-N
Compound name
4-aminothiane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

274
Patents

161.05106 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.058336 132.4
[M+Na]+ 184.040278 137.4
[M-H]- 160.043784 133.5
[M+NH4]+ 179.084883 153.8
[M+K]+ 200.014218 135.6
[M+H-H2O]+ 144.048320 127.9
[M+HCOO]- 206.049261 146.5
[M+CH3COO]- 220.064911 172.4
[M+Na-2H]- 182.025726 135.1
[M]+ 161.05051142 127.4
[M]- 161.05160858 127.4
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