CID 3066578

1h-imidazole, 5-((2-(diethylamino)ethyl)thio)-2-methyl-4-nitro-1-(phenylmethyl)-

Structural Information

Molecular Formula
C17H24N4O2S
SMILES
CCN(CC)CCSC1=C(N=C(N1CC2=CC=CC=C2)C)[N+](=O)[O-]
InChI
InChI=1S/C17H24N4O2S/c1-4-19(5-2)11-12-24-17-16(21(22)23)18-14(3)20(17)13-15-9-7-6-8-10-15/h6-10H,4-5,11-13H2,1-3H3
InChIKey
QIPGBOOEMOFHOI-UHFFFAOYSA-N
Compound name
2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-N,N-diethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.162 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.169276 183.0
[M+Na]+ 371.151218 188.5
[M-H]- 347.154724 188.6
[M+NH4]+ 366.195823 195.6
[M+K]+ 387.125158 180.4
[M+H-H2O]+ 331.159260 178.0
[M+HCOO]- 393.160201 201.8
[M+CH3COO]- 407.175851 212.9
[M+Na-2H]- 369.136666 183.9
[M]+ 348.16145142 186.7
[M]- 348.16254858 186.7
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.