CID 3066584

Brn 5667107

Structural Information

Molecular Formula
C14H15N5O8S
SMILES
CC1=NC(=C(N1CC2=CC(=C(C=C2)OC)[N+](=O)[O-])S(=O)(=O)CC(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C14H15N5O8S/c1-8-16-13(19(23)24)14(28(25,26)7-12(15)20)17(8)6-9-3-4-11(27-2)10(5-9)18(21)22/h3-5H,6-7H2,1-2H3,(H2,15,20)
InChIKey
GMMWXOPOSSRQGW-UHFFFAOYSA-N
Compound name
2-[3-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfonylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.06415 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.07143 189.6
[M+Na]+ 436.05337 193.7
[M-H]- 412.05687 194.3
[M+NH4]+ 431.09797 196.2
[M+K]+ 452.02731 182.5
[M+H-H2O]+ 396.06141 189.6
[M+HCOO]- 458.06235 206.5
[M+CH3COO]- 472.07800 210.3
[M+Na-2H]- 434.03882 196.1
[M]+ 413.06360 189.3
[M]- 413.06470 189.3
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

No patent data available for this compound.