CID 79470

1,2,4-benzotriazin-3-amine 1-oxide

Structural Information

Molecular Formula
C7H6N4O
SMILES
C1=CC=C2C(=C1)N=C(N=[N+]2[O-])N
InChI
InChI=1S/C7H6N4O/c8-7-9-5-3-1-2-4-6(5)11(12)10-7/h1-4H,(H2,8,9,10)
InChIKey
BBRWGJRKAHEZBG-UHFFFAOYSA-N
Compound name
1-oxido-1,2,4-benzotriazin-1-ium-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

88
Patents

162.05415 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.06143 129.2
[M+Na]+ 185.04337 139.1
[M-H]- 161.04687 128.7
[M+NH4]+ 180.08797 145.6
[M+K]+ 201.01731 130.9
[M+H-H2O]+ 145.05141 126.2
[M+HCOO]- 207.05235 150.1
[M+CH3COO]- 221.06800 169.4
[M+Na-2H]- 183.02882 141.7
[M]+ 162.05360 125.4
[M]- 162.05470 125.4
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