CID 3074570

Spiro(thiazolidine-2,2'-tricyclo(3.3.1.1(sup 3,7))decane)-5'-carboxylic acid, hydrochloride

Structural Information

Molecular Formula
C13H19NO2S
SMILES
C1CSC2(N1)C3CC4CC2CC(C4)(C3)C(=O)O
InChI
InChI=1S/C13H19NO2S/c15-11(16)12-5-8-3-9(6-12)13(10(4-8)7-12)14-1-2-17-13/h8-10,14H,1-7H2,(H,15,16)
InChIKey
VIHIXAOLCFCFRX-UHFFFAOYSA-N
Compound name
spiro[1,3-thiazolidine-2,4'-adamantane]-1'-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.11365 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.120926 154.6
[M+Na]+ 276.102868 156.6
[M-H]- 252.106374 147.9
[M+NH4]+ 271.147473 179.8
[M+K]+ 292.076808 152.8
[M+H-H2O]+ 236.110910 149.4
[M+HCOO]- 298.111851 152.2
[M+CH3COO]- 312.127501 161.6
[M+Na-2H]- 274.088316 161.9
[M]+ 253.11310142 153.4
[M]- 253.11419858 153.4
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.