CID 473975

2-aminomethyl-5-(3,5-dichlorophenylthio)-4-isopropyl-1-methylimidazole

Structural Information

Molecular Formula
C14H17Cl2N3S
SMILES
CC(C)C1=C(N(C(=N1)CN)C)SC2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C14H17Cl2N3S/c1-8(2)13-14(19(3)12(7-17)18-13)20-11-5-9(15)4-10(16)6-11/h4-6,8H,7,17H2,1-3H3
InChIKey
KDCXKYROGICJOX-UHFFFAOYSA-N
Compound name
[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

329.05203 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.05931 173.5
[M+Na]+ 352.04125 184.5
[M-H]- 328.04475 177.6
[M+NH4]+ 347.08585 189.0
[M+K]+ 368.01519 177.1
[M+H-H2O]+ 312.04929 167.1
[M+HCOO]- 374.05023 180.4
[M+CH3COO]- 388.06588 209.6
[M+Na-2H]- 350.02670 169.4
[M]+ 329.05148 179.0
[M]- 329.05258 179.0
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