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]+ 349.16928 183.0
[M+Na]+ 371.15122 188.5
[M-H]- 347.15472 188.6
[M+NH4]+ 366.19582 195.6
[M+K]+ 387.12516 180.4
[M+H-H2O]+ 331.15926 178.0
[M+HCOO]- 393.16020 201.8
[M+CH3COO]- 407.17585 212.9
[M+Na-2H]- 369.13667 183.9
[M]+ 348.16145 186.7
[M]- 348.16255 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.