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

50
Patents

175.0667 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07398 136.5
[M+Na]+ 198.05592 141.6
[M-H]- 174.05942 138.9
[M+NH4]+ 193.10052 158.2
[M+K]+ 214.02986 140.6
[M+H-H2O]+ 158.06396 131.6
[M+HCOO]- 220.06490 151.9
[M+CH3COO]- 234.08055 177.3
[M+Na-2H]- 196.04137 139.1
[M]+ 175.06615 133.6
[M]- 175.06725 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