CID 3087715

Brn 5674723

Structural Information

Molecular Formula
C19H25ClN4O6S
SMILES
CCCCCOC1=C(C=C(C=C1)CN2C(=NC(=C2SCC(CCl)O)[N+](=O)[O-])C)[N+](=O)[O-]
InChI
InChI=1S/C19H25ClN4O6S/c1-3-4-5-8-30-17-7-6-14(9-16(17)23(26)27)11-22-13(2)21-18(24(28)29)19(22)31-12-15(25)10-20/h6-7,9,15,25H,3-5,8,10-12H2,1-2H3
InChIKey
ZPLZEFAREOKDEM-UHFFFAOYSA-N
Compound name
1-chloro-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

472.11835 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.12563 211.9
[M+Na]+ 495.10757 214.3
[M-H]- 471.11107 214.3
[M+NH4]+ 490.15217 217.4
[M+K]+ 511.08151 200.9
[M+H-H2O]+ 455.11561 212.2
[M+HCOO]- 517.11655 221.9
[M+CH3COO]- 531.13220 220.0
[M+Na-2H]- 493.09302 212.1
[M]+ 472.11780 215.6
[M]- 472.11890 215.6
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.