CID 473995

2-diaminomethylenemethylaminomethyl-5-(3,5-dichlorophenylthio)-4-isopropyl-1-methyl-1h-imidazole

Structural Information

Molecular Formula
C16H21Cl2N5S
SMILES
CC(C)C1=C(N(C(=N1)CNC=C(N)N)C)SC2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C16H21Cl2N5S/c1-9(2)15-16(24-12-5-10(17)4-11(18)6-12)23(3)14(22-15)8-21-7-13(19)20/h4-7,9,21H,8,19-20H2,1-3H3
InChIKey
OCSKTHKNDLQZNJ-UHFFFAOYSA-N
Compound name
2-N-[[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methyl]ethene-1,1,2-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

385.08948 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.09676 190.9
[M+Na]+ 408.07870 199.1
[M-H]- 384.08220 194.3
[M+NH4]+ 403.12330 203.0
[M+K]+ 424.05264 191.0
[M+H-H2O]+ 368.08674 183.9
[M+HCOO]- 430.08768 197.7
[M+CH3COO]- 444.10333 224.4
[M+Na-2H]- 406.06415 185.3
[M]+ 385.08893 193.7
[M]- 385.09003 193.7
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

No patent data available for this compound.