CID 3087713

Brn 5675566

Structural Information

Molecular Formula
C20H28N4O7S
SMILES
CCCCCOC1=C(C=C(C=C1)CN2C(=NC(=C2SCC(COC)O)[N+](=O)[O-])C)[N+](=O)[O-]
InChI
InChI=1S/C20H28N4O7S/c1-4-5-6-9-31-18-8-7-15(10-17(18)23(26)27)11-22-14(2)21-19(24(28)29)20(22)32-13-16(25)12-30-3/h7-8,10,16,25H,4-6,9,11-13H2,1-3H3
InChIKey
AWUCRYUMMCHQFI-UHFFFAOYSA-N
Compound name
1-methoxy-3-[2-methyl-5-nitro-3-[(3-nitro-4-pentoxyphenyl)methyl]imidazol-4-yl]sulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.16788 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.17516 212.2
[M+Na]+ 491.15710 213.9
[M-H]- 467.16060 214.8
[M+NH4]+ 486.20170 217.1
[M+K]+ 507.13104 201.7
[M+H-H2O]+ 451.16514 211.2
[M+HCOO]- 513.16608 226.5
[M+CH3COO]- 527.18173 221.4
[M+Na-2H]- 489.14255 213.2
[M]+ 468.16733 215.4
[M]- 468.16843 215.4
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.