CID 121227

Thiazole, 4-((bis(2-chloroethyl)amino)methyl)-2-methyl-, dihydrochloride

Structural Information

Molecular Formula
C9H14Cl2N2S
SMILES
CC1=NC(=CS1)CN(CCCl)CCCl
InChI
InChI=1S/C9H14Cl2N2S/c1-8-12-9(7-14-8)6-13(4-2-10)5-3-11/h7H,2-6H2,1H3
InChIKey
LUSRKDQWGBNHOM-UHFFFAOYSA-N
Compound name
2-chloro-N-(2-chloroethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.02548 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.03276 154.3
[M+Na]+ 275.01470 163.0
[M-H]- 251.01820 157.5
[M+NH4]+ 270.05930 174.3
[M+K]+ 290.98864 158.5
[M+H-H2O]+ 235.02274 148.7
[M+HCOO]- 297.02368 164.6
[M+CH3COO]- 311.03933 195.6
[M+Na-2H]- 273.00015 154.2
[M]+ 252.02493 160.9
[M]- 252.02603 160.9
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

No patent data available for this compound.