CID 437646

63906-95-6

Structural Information

Molecular Formula
C10H11N3O2S
SMILES
C1CN=C(N1)SCC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H11N3O2S/c14-13(15)9-3-1-8(2-4-9)7-16-10-11-5-6-12-10/h1-4H,5-7H2,(H,11,12)
InChIKey
HLDWQAGDITYLRA-UHFFFAOYSA-N
Compound name
2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

19
Patents

237.0572 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.06448 149.1
[M+Na]+ 260.04642 155.7
[M-H]- 236.04992 152.1
[M+NH4]+ 255.09102 164.7
[M+K]+ 276.02036 147.4
[M+H-H2O]+ 220.05446 145.9
[M+HCOO]- 282.05540 166.2
[M+CH3COO]- 296.07105 178.6
[M+Na-2H]- 258.03187 153.2
[M]+ 237.05665 146.0
[M]- 237.05775 146.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe