CID 356600

1,2,4-benzotriazine, 3-methoxy-, 1,4-dioxide

Structural Information

Molecular Formula
C8H7N3O3
SMILES
COC1=NN(C2=CC=CC=C2[N+]1=O)[O-]
InChI
InChI=1S/C8H7N3O3/c1-14-8-9-11(13)7-5-3-2-4-6(7)10(8)12/h2-5H,1H3
InChIKey
NNBPABPFLQDNJX-UHFFFAOYSA-N
Compound name
3-methoxy-1-oxido-1,2,4-benzotriazin-4-ium 4-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

193.04874 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.056016 136.9
[M+Na]+ 216.037958 148.1
[M-H]- 192.041464 137.2
[M+NH4]+ 211.082563 152.8
[M+K]+ 232.011898 140.6
[M+H-H2O]+ 176.046000 133.8
[M+HCOO]- 238.046941 157.4
[M+CH3COO]- 252.062591 172.9
[M+Na-2H]- 214.023406 148.6
[M]+ 193.04819142 137.4
[M]- 193.04928858 137.4
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