CID 3006087

Chembl555259

Structural Information

Molecular Formula
C11H13N3S
SMILES
CC1=C(N(C(=S)N1)NC2=CC=CC=C2)C
InChI
InChI=1S/C11H13N3S/c1-8-9(2)14(11(15)12-8)13-10-6-4-3-5-7-10/h3-7,13H,1-2H3,(H,12,15)
InChIKey
UMJYDQRWRNVIGW-UHFFFAOYSA-N
Compound name
3-anilino-4,5-dimethyl-1H-imidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

219.08302 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.09030 146.7
[M+Na]+ 242.07224 157.1
[M-H]- 218.07574 150.7
[M+NH4]+ 237.11684 164.7
[M+K]+ 258.04618 151.3
[M+H-H2O]+ 202.08028 139.7
[M+HCOO]- 264.08122 164.9
[M+CH3COO]- 278.09687 159.5
[M+Na-2H]- 240.05769 148.4
[M]+ 219.08247 146.9
[M]- 219.08357 146.9
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