CID 3080485

Methanone, (5-chloro-2-((2-(1h-imidazol-2-ylthio)ethyl)amino)phenyl)phenyl-

Structural Information

Molecular Formula
C18H16ClN3OS
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Cl)NCCSC3=NC=CN3
InChI
InChI=1S/C18H16ClN3OS/c19-14-6-7-16(20-10-11-24-18-21-8-9-22-18)15(12-14)17(23)13-4-2-1-3-5-13/h1-9,12,20H,10-11H2,(H,21,22)
InChIKey
WNSQHSJRTWQNFK-UHFFFAOYSA-N
Compound name
[5-chloro-2-[2-(1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

357.07025 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.07753 180.4
[M+Na]+ 380.05947 188.3
[M-H]- 356.06297 186.4
[M+NH4]+ 375.10407 192.5
[M+K]+ 396.03341 180.0
[M+H-H2O]+ 340.06751 171.8
[M+HCOO]- 402.06845 192.5
[M+CH3COO]- 416.08410 190.1
[M+Na-2H]- 378.04492 180.7
[M]+ 357.06970 183.0
[M]- 357.07080 183.0
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