CID 9817686

6-(7-nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol

Structural Information

Molecular Formula
C12H15N3O4S
SMILES
C1=C(C2=NON=C2C(=C1)SCCCCCCO)[N+](=O)[O-]
InChI
InChI=1S/C12H15N3O4S/c16-7-3-1-2-4-8-20-10-6-5-9(15(17)18)11-12(10)14-19-13-11/h5-6,16H,1-4,7-8H2
InChIKey
RGXYYAZGELLKDA-UHFFFAOYSA-N
Compound name
6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

51
Patents

297.07834 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.085616 163.3
[M+Na]+ 320.067558 171.3
[M-H]- 296.071064 165.1
[M+NH4]+ 315.112163 176.7
[M+K]+ 336.041498 164.1
[M+H-H2O]+ 280.075600 160.5
[M+HCOO]- 342.076541 180.4
[M+CH3COO]- 356.092191 191.8
[M+Na-2H]- 318.053006 169.6
[M]+ 297.07779142 168.7
[M]- 297.07888858 168.7
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