CID 3725167

4-methyl-2,1,3-benzoxadiazol-1-ium-1-olate

Structural Information

Molecular Formula
C7H6N2O2
SMILES
CC1=CC=CC2=[N+](ON=C12)[O-]
InChI
InChI=1S/C7H6N2O2/c1-5-3-2-4-6-7(5)8-11-9(6)10/h2-4H,1H3
InChIKey
MTRATWQOBZWRTD-UHFFFAOYSA-N
Compound name
4-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

150.04292 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.050196 124.7
[M+Na]+ 173.032138 136.5
[M-H]- 149.035644 127.3
[M+NH4]+ 168.076743 144.4
[M+K]+ 189.006078 130.7
[M+H-H2O]+ 133.040180 123.4
[M+HCOO]- 195.041121 148.0
[M+CH3COO]- 209.056771 164.5
[M+Na-2H]- 171.017586 136.6
[M]+ 150.04237142 126.3
[M]- 150.04346858 126.3
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