CID 3087718

Brn 5674722

Structural Information

Molecular Formula
C19H24Cl2N4O5S
SMILES
CCCCCOC1=C(C=C(C=C1)CN2C(=NC(=C2SCC(CCl)Cl)[N+](=O)[O-])C)[N+](=O)[O-]
InChI
InChI=1S/C19H24Cl2N4O5S/c1-3-4-5-8-30-17-7-6-14(9-16(17)24(26)27)11-23-13(2)22-18(25(28)29)19(23)31-12-15(21)10-20/h6-7,9,15H,3-5,8,10-12H2,1-2H3
InChIKey
UWVRFEVFYZRBPD-UHFFFAOYSA-N
Compound name
5-(2,3-dichloropropylsulfanyl)-2-methyl-4-nitro-1-[(3-nitro-4-pentoxyphenyl)methyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.08444 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.09172 217.4
[M+Na]+ 513.07366 220.2
[M-H]- 489.07716 220.1
[M+NH4]+ 508.11826 223.3
[M+K]+ 529.04760 206.6
[M+H-H2O]+ 473.08170 218.2
[M+HCOO]- 535.08264 223.5
[M+CH3COO]- 549.09829 224.4
[M+Na-2H]- 511.05911 216.1
[M]+ 490.08389 222.4
[M]- 490.08499 222.4
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.