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

16
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

literature stripe

Patent stripe

patents stripe