CID 474032

178980-72-8

Structural Information

Molecular Formula
C20H19Cl2N3O3S
SMILES
CC(C)C1=C(N(C(=N1)CO)CC2=CC(=CC=C2)[N+](=O)[O-])SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C20H19Cl2N3O3S/c1-12(2)19-20(29-17-8-14(21)7-15(22)9-17)24(18(11-26)23-19)10-13-4-3-5-16(6-13)25(27)28/h3-9,12,26H,10-11H2,1-2H3
InChIKey
RUVCHUMRPHZMHF-UHFFFAOYSA-N
Compound name
[5-(3,5-dichlorophenyl)sulfanyl-1-[(3-nitrophenyl)methyl]-4-propan-2-ylimidazol-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

451.05243 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.05971 202.8
[M+Na]+ 474.04165 210.1
[M-H]- 450.04515 208.6
[M+NH4]+ 469.08625 211.3
[M+K]+ 490.01559 198.6
[M+H-H2O]+ 434.04969 199.4
[M+HCOO]- 496.05063 208.3
[M+CH3COO]- 510.06628 220.7
[M+Na-2H]- 472.02710 200.1
[M]+ 451.05188 207.9
[M]- 451.05298 207.9
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