CID 121225

4-di-(beta-chloroethyl)aminomethylthiazole hydrochloride

Structural Information

Molecular Formula
C8H12Cl2N2S
SMILES
C1=C(N=CS1)CN(CCCl)CCCl
InChI
InChI=1S/C8H12Cl2N2S/c9-1-3-12(4-2-10)5-8-6-13-7-11-8/h6-7H,1-5H2
InChIKey
MFLCSIHDUQZDPZ-UHFFFAOYSA-N
Compound name
2-chloro-N-(2-chloroethyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.00983 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.01711 149.9
[M+Na]+ 260.99905 158.2
[M-H]- 237.00255 152.9
[M+NH4]+ 256.04365 170.2
[M+K]+ 276.97299 154.0
[M+H-H2O]+ 221.00709 144.2
[M+HCOO]- 283.00803 160.5
[M+CH3COO]- 297.02368 191.6
[M+Na-2H]- 258.98450 151.0
[M]+ 238.00928 155.8
[M]- 238.01038 155.8
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

No patent data available for this compound.