CID 3002039

178979-80-1

Structural Information

Molecular Formula
C16H20Cl2N4S2
SMILES
CC(C)C1=C(N(C(=N1)CNC(=S)NC)C)SC2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C16H20Cl2N4S2/c1-9(2)14-15(24-12-6-10(17)5-11(18)7-12)22(4)13(21-14)8-20-16(23)19-3/h5-7,9H,8H2,1-4H3,(H2,19,20,23)
InChIKey
OKUCSOKZTVYTPJ-UHFFFAOYSA-N
Compound name
1-[[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methyl]-3-methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

402.05066 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.05794 188.6
[M+Na]+ 425.03988 197.7
[M-H]- 401.04338 192.9
[M+NH4]+ 420.08448 201.4
[M+K]+ 441.01382 189.1
[M+H-H2O]+ 385.04792 182.6
[M+HCOO]- 447.04886 190.2
[M+CH3COO]- 461.06451 223.5
[M+Na-2H]- 423.02533 183.3
[M]+ 402.05011 194.5
[M]- 402.05121 194.5
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

patents stripe