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

8
Patents

321.11472 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.121996 173.3
[M+Na]+ 344.103938 180.4
[M-H]- 320.107444 177.0
[M+NH4]+ 339.148543 186.2
[M+K]+ 360.077878 171.7
[M+H-H2O]+ 304.111980 170.0
[M+HCOO]- 366.112921 189.1
[M+CH3COO]- 380.128571 200.0
[M+Na-2H]- 342.089386 173.3
[M]+ 321.11417142 175.3
[M]- 321.11526858 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