CID 853539

Oprea1_465968

Structural Information

Molecular Formula
C15H13N3S
SMILES
C1=CC=C(C=C1)C2=CN(C(=S)N2)C3=CC=C(C=C3)N
InChI
InChI=1S/C15H13N3S/c16-12-6-8-13(9-7-12)18-10-14(17-15(18)19)11-4-2-1-3-5-11/h1-10H,16H2,(H,17,19)
InChIKey
ZSXPZXNNLLYIBO-UHFFFAOYSA-N
Compound name
3-(4-aminophenyl)-5-phenyl-1H-imidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

7
Patents

267.083 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.09028 158.9
[M+Na]+ 290.07222 169.2
[M-H]- 266.07572 165.5
[M+NH4]+ 285.11682 174.2
[M+K]+ 306.04616 161.3
[M+H-H2O]+ 250.08026 150.9
[M+HCOO]- 312.08120 176.9
[M+CH3COO]- 326.09685 170.8
[M+Na-2H]- 288.05767 160.3
[M]+ 267.08245 157.2
[M]- 267.08355 157.2
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