CID 15524434

Methyl 4-aminothiane-4-carboxylate hydrochloride

Structural Information

Molecular Formula
C7H13NO2S
SMILES
COC(=O)C1(CCSCC1)N
InChI
InChI=1S/C7H13NO2S/c1-10-6(9)7(8)2-4-11-5-3-7/h2-5,8H2,1H3
InChIKey
PXWFTFBRRIOPBO-UHFFFAOYSA-N
Compound name
methyl 4-aminothiane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

175.0667 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.073976 136.5
[M+Na]+ 198.055918 141.6
[M-H]- 174.059424 138.9
[M+NH4]+ 193.100523 158.2
[M+K]+ 214.029858 140.6
[M+H-H2O]+ 158.063960 131.6
[M+HCOO]- 220.064901 151.9
[M+CH3COO]- 234.080551 177.3
[M+Na-2H]- 196.041366 139.1
[M]+ 175.06615142 133.6
[M]- 175.06724858 133.6
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