CID 68547

Nitroscanate

Structural Information

Molecular Formula
C13H8N2O3S
SMILES
C1=CC(=CC=C1N=C=S)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H8N2O3S/c16-15(17)11-3-7-13(8-4-11)18-12-5-1-10(2-6-12)14-9-19/h1-8H
InChIKey
SVMGVZLUIWGYPH-UHFFFAOYSA-N
Compound name
1-isothiocyanato-4-(4-nitrophenoxy)benzene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

26
References

2504
Patents

272.02557 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.032846 157.6
[M+Na]+ 295.014788 164.7
[M-H]- 271.018294 165.9
[M+NH4]+ 290.059393 173.4
[M+K]+ 310.988728 156.3
[M+H-H2O]+ 255.022830 153.8
[M+HCOO]- 317.023771 180.9
[M+CH3COO]- 331.039421 193.4
[M+Na-2H]- 293.000236 163.7
[M]+ 272.02502142 158.4
[M]- 272.02611858 158.4
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