CID 1783

Capravirine

Structural Information

Molecular Formula
C20H20Cl2N4O2S
SMILES
CC(C)C1=C(N(C(=N1)COC(=O)N)CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)
InChIKey
YQXCVAGCMNFUMQ-UHFFFAOYSA-N
Compound name
[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

51
References

6352
Patents

450.0684 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.07568 201.4
[M+Na]+ 473.05762 210.7
[M-H]- 449.06112 207.3
[M+NH4]+ 468.10222 210.0
[M+K]+ 489.03156 203.1
[M+H-H2O]+ 433.06566 192.6
[M+HCOO]- 495.06660 206.4
[M+CH3COO]- 509.08225 228.9
[M+Na-2H]- 471.04307 196.7
[M]+ 450.06785 209.0
[M]- 450.06895 209.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe