CID 737540

3-(2-methoxyphenyl)-5-(4-nitrophenyl)-1h-imidazole-2-thione

Structural Information

Molecular Formula
C16H13N3O3S
SMILES
COC1=CC=CC=C1N2C=C(NC2=S)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H13N3O3S/c1-22-15-5-3-2-4-14(15)18-10-13(17-16(18)23)11-6-8-12(9-7-11)19(20)21/h2-10H,1H3,(H,17,23)
InChIKey
CMTMTLVIGYPLGJ-UHFFFAOYSA-N
Compound name
3-(2-methoxyphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

21
Patents

327.06775 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.075026 172.8
[M+Na]+ 350.056968 181.2
[M-H]- 326.060474 180.0
[M+NH4]+ 345.101573 184.8
[M+K]+ 366.030908 170.6
[M+H-H2O]+ 310.065010 168.5
[M+HCOO]- 372.065951 190.8
[M+CH3COO]- 386.081601 197.6
[M+Na-2H]- 348.042416 175.6
[M]+ 327.06720142 172.5
[M]- 327.06829858 172.5
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