CID 390735

135733-30-1

Structural Information

Molecular Formula
C9H8N2O3
SMILES
C1=CC=C(C=C1)C2=NO[N+](=C2CO)[O-]
InChI
InChI=1S/C9H8N2O3/c12-6-8-9(10-14-11(8)13)7-4-2-1-3-5-7/h1-5,12H,6H2
InChIKey
HSQJNPRERPSLPB-UHFFFAOYSA-N
Compound name
(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

34
Patents

192.0535 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.06078 137.4
[M+Na]+ 215.04272 146.5
[M-H]- 191.04622 140.4
[M+NH4]+ 210.08732 153.0
[M+K]+ 231.01666 139.9
[M+H-H2O]+ 175.05076 134.9
[M+HCOO]- 237.05170 158.8
[M+CH3COO]- 251.06735 168.2
[M+Na-2H]- 213.02817 146.3
[M]+ 192.05295 136.3
[M]- 192.05405 136.4
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