CID 71859

Beclotiamine hydrochloride

Structural Information

Molecular Formula
C12H16ClN4S
SMILES
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCCl
InChI
InChI=1S/C12H16ClN4S/c1-8-11(3-4-13)18-7-17(8)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)/q+1
InChIKey
QNJSQRKKBAWIPT-UHFFFAOYSA-N
Compound name
5-[[5-(2-chloroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

283.07843 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.08571 160.0
[M+Na]+ 306.06765 175.8
[M+NH4]+ 301.11225 169.1
[M+K]+ 322.04159 168.7
[M-H]- 282.07115 164.9
[M+Na-2H]- 304.05310 167.4
[M]+ 283.07788 164.7
[M]- 283.07898 164.7
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