CID 473979

2-aminomethyl-1-benzyl-5-(3,5-dichlorophenylthio)-4-isopropylimidazole

Structural Information

Molecular Formula
C20H21Cl2N3S
SMILES
CC(C)C1=C(N(C(=N1)CN)CC2=CC=CC=C2)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C20H21Cl2N3S/c1-13(2)19-20(26-17-9-15(21)8-16(22)10-17)25(18(11-23)24-19)12-14-6-4-3-5-7-14/h3-10,13H,11-12,23H2,1-2H3
InChIKey
JJBCQNLKOWGLRH-UHFFFAOYSA-N
Compound name
[1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

405.0833 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.09058 194.3
[M+Na]+ 428.07252 204.3
[M-H]- 404.07602 201.0
[M+NH4]+ 423.11712 206.3
[M+K]+ 444.04646 195.2
[M+H-H2O]+ 388.08056 186.1
[M+HCOO]- 450.08150 200.8
[M+CH3COO]- 464.09715 203.7
[M+Na-2H]- 426.05797 189.8
[M]+ 405.08275 200.0
[M]- 405.08385 200.0
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