CID 3054918

2-((1-(2,4-dichlorophenyl)-2-(1h-imidazol-1-yl)ethyl)thio)ethanol mononitrate

Structural Information

Molecular Formula
C13H14Cl2N2O2
SMILES
C1=CC(=C(C=C1Cl)Cl)C(CN2C=CN=C2)OCCO
InChI
InChI=1S/C13H14Cl2N2O2/c14-10-1-2-11(12(15)7-10)13(19-6-5-18)8-17-4-3-16-9-17/h1-4,7,9,13,18H,5-6,8H2
InChIKey
HUEXAIHTTDUPBJ-UHFFFAOYSA-N
Compound name
2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

300.04324 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.05052 163.6
[M+Na]+ 323.03246 172.5
[M-H]- 299.03596 165.6
[M+NH4]+ 318.07706 178.4
[M+K]+ 339.00640 166.4
[M+H-H2O]+ 283.04050 156.0
[M+HCOO]- 345.04144 174.4
[M+CH3COO]- 359.05709 197.0
[M+Na-2H]- 321.01791 165.2
[M]+ 300.04269 168.1
[M]- 300.04379 168.1
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