CID 71859

5-[[5-(2-chloroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine;chloride;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

12
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 160.9
[M+Na]+ 306.06765 171.9
[M-H]- 282.07115 164.5
[M+NH4]+ 301.11225 176.1
[M+K]+ 322.04159 160.1
[M+H-H2O]+ 266.07569 155.9
[M+HCOO]- 328.07663 173.1
[M+CH3COO]- 342.09228 193.6
[M+Na-2H]- 304.05310 162.9
[M]+ 283.07788 163.9
[M]- 283.07898 163.9
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