CID 3087714

Brn 5639740

Structural Information

Molecular Formula
C14H15Cl2N3O3S
SMILES
CC1=NC(=C(N1CC2=CC=C(C=C2)Cl)SCC(CCl)O)[N+](=O)[O-]
InChI
InChI=1S/C14H15Cl2N3O3S/c1-9-17-13(19(21)22)14(23-8-12(20)6-15)18(9)7-10-2-4-11(16)5-3-10/h2-5,12,20H,6-8H2,1H3
InChIKey
QPKRPINCRBFHOG-UHFFFAOYSA-N
Compound name
1-chloro-3-[3-[(4-chlorophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

375.02112 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.02840 181.1
[M+Na]+ 398.01034 188.5
[M-H]- 374.01384 183.8
[M+NH4]+ 393.05494 192.8
[M+K]+ 413.98428 178.3
[M+H-H2O]+ 358.01838 179.2
[M+HCOO]- 420.01932 187.4
[M+CH3COO]- 434.03497 205.0
[M+Na-2H]- 395.99579 180.2
[M]+ 375.02057 185.5
[M]- 375.02167 185.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.