CID 5448

5-(aminomethyl)-1,2-thiazol-3-ol dihydrochloride

Structural Information

Molecular Formula
C4H6N2OS
SMILES
C1=C(SNC1=O)CN
InChI
InChI=1S/C4H6N2OS/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)
InChIKey
QVBUOPGWPXUAHT-UHFFFAOYSA-N
Compound name
5-(aminomethyl)-1,2-thiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

191
Patents

130.02008 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.02736 121.7
[M+Na]+ 153.00930 131.5
[M-H]- 129.01280 123.1
[M+NH4]+ 148.05390 143.8
[M+K]+ 168.98324 128.5
[M+H-H2O]+ 113.01734 116.3
[M+HCOO]- 175.01828 141.3
[M+CH3COO]- 189.03393 166.6
[M+Na-2H]- 150.99475 124.8
[M]+ 130.01953 120.8
[M]- 130.02063 120.8
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