CID 474033

178980-11-5

Structural Information

Molecular Formula
C20H21Cl2N3OS
SMILES
CC(C)C1=C(N(C(=N1)CO)CC2=CC(=CC=C2)N)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C20H21Cl2N3OS/c1-12(2)19-20(27-17-8-14(21)7-15(22)9-17)25(18(11-26)24-19)10-13-4-3-5-16(23)6-13/h3-9,12,26H,10-11,23H2,1-2H3
InChIKey
PAWWYFAUNPYVSM-UHFFFAOYSA-N
Compound name
[1-[(3-aminophenyl)methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

421.07825 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.08553 196.7
[M+Na]+ 444.06747 206.7
[M-H]- 420.07097 202.5
[M+NH4]+ 439.11207 207.6
[M+K]+ 460.04141 197.7
[M+H-H2O]+ 404.07551 189.2
[M+HCOO]- 466.07645 202.0
[M+CH3COO]- 480.09210 205.6
[M+Na-2H]- 442.05292 191.5
[M]+ 421.07770 202.5
[M]- 421.07880 202.5
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