CID 3087712

Brn 5668793

Structural Information

Molecular Formula
C16H20N4O7S
SMILES
CC1=NC(=C(N1CC2=CC(=C(C=C2)OC)[N+](=O)[O-])SCC(COC)O)[N+](=O)[O-]
InChI
InChI=1S/C16H20N4O7S/c1-10-17-15(20(24)25)16(28-9-12(21)8-26-2)18(10)7-11-4-5-14(27-3)13(6-11)19(22)23/h4-6,12,21H,7-9H2,1-3H3
InChIKey
YXOKNBXJOFBQLA-UHFFFAOYSA-N
Compound name
1-methoxy-3-[3-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

412.10526 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.11254 194.4
[M+Na]+ 435.09448 197.9
[M-H]- 411.09798 197.7
[M+NH4]+ 430.13908 201.4
[M+K]+ 451.06842 186.4
[M+H-H2O]+ 395.10252 194.1
[M+HCOO]- 457.10346 210.0
[M+CH3COO]- 471.11911 210.1
[M+Na-2H]- 433.07993 197.1
[M]+ 412.10471 196.4
[M]- 412.10581 196.4
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.