CID 737540

1-(2-methoxyphenyl)-4-(4-nitrophenyl)-1h-imidazole-2-thiol

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]+ 328.07503 172.8
[M+Na]+ 350.05697 181.2
[M-H]- 326.06047 180.0
[M+NH4]+ 345.10157 184.8
[M+K]+ 366.03091 170.6
[M+H-H2O]+ 310.06501 168.5
[M+HCOO]- 372.06595 190.8
[M+CH3COO]- 386.08160 197.6
[M+Na-2H]- 348.04242 175.6
[M]+ 327.06720 172.5
[M]- 327.06830 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.