CID 473931

178979-12-9

Structural Information

Molecular Formula
C15H19N3O3S
SMILES
CCN1C(=NC(=C1SC2=CC=CC(=C2)[N+](=O)[O-])C(C)C)CO
InChI
InChI=1S/C15H19N3O3S/c1-4-17-13(9-19)16-14(10(2)3)15(17)22-12-7-5-6-11(8-12)18(20)21/h5-8,10,19H,4,9H2,1-3H3
InChIKey
LPVSRZWBDDAOOG-UHFFFAOYSA-N
Compound name
[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

321.11472 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.12200 173.3
[M+Na]+ 344.10394 180.4
[M-H]- 320.10744 177.0
[M+NH4]+ 339.14854 186.2
[M+K]+ 360.07788 171.7
[M+H-H2O]+ 304.11198 170.0
[M+HCOO]- 366.11292 189.1
[M+CH3COO]- 380.12857 200.0
[M+Na-2H]- 342.08939 173.3
[M]+ 321.11417 175.3
[M]- 321.11527 175.3
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

patents stripe