CID 3006083

Chembl564457

Structural Information

Molecular Formula
C16H14N4O2S
SMILES
CC1=C(N(C(=S)N1)NC2=CC(=CC=C2)[N+](=O)[O-])C3=CC=CC=C3
InChI
InChI=1S/C16H14N4O2S/c1-11-15(12-6-3-2-4-7-12)19(16(23)17-11)18-13-8-5-9-14(10-13)20(21)22/h2-10,18H,1H3,(H,17,23)
InChIKey
WVUOLJBCLMCXCL-UHFFFAOYSA-N
Compound name
5-methyl-3-(3-nitroanilino)-4-phenyl-1H-imidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

326.08374 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.09102 171.4
[M+Na]+ 349.07296 179.1
[M-H]- 325.07646 178.5
[M+NH4]+ 344.11756 183.2
[M+K]+ 365.04690 167.7
[M+H-H2O]+ 309.08100 166.9
[M+HCOO]- 371.08194 190.2
[M+CH3COO]- 385.09759 200.3
[M+Na-2H]- 347.05841 175.0
[M]+ 326.08319 169.1
[M]- 326.08429 169.1
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.