CID 474074

178980-67-1

Structural Information

Molecular Formula
C21H21Cl2N3O3S
SMILES
CC(C)C1=C(N(C(=N1)CCO)CC2=CC=CC=C2[N+](=O)[O-])SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C21H21Cl2N3O3S/c1-13(2)20-21(30-17-10-15(22)9-16(23)11-17)25(19(24-20)7-8-27)12-14-5-3-4-6-18(14)26(28)29/h3-6,9-11,13,27H,7-8,12H2,1-2H3
InChIKey
YZUHMVCDFQRXRS-UHFFFAOYSA-N
Compound name
2-[5-(3,5-dichlorophenyl)sulfanyl-1-[(2-nitrophenyl)methyl]-4-propan-2-ylimidazol-2-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

465.06805 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.07533 207.2
[M+Na]+ 488.05727 214.1
[M-H]- 464.06077 212.8
[M+NH4]+ 483.10187 215.1
[M+K]+ 504.03121 202.3
[M+H-H2O]+ 448.06531 203.6
[M+HCOO]- 510.06625 212.4
[M+CH3COO]- 524.08190 223.5
[M+Na-2H]- 486.04272 204.1
[M]+ 465.06750 212.6
[M]- 465.06860 212.6
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