CID 600549

3-amino-7-methyl-1,2,4-benzotriazine-1-oxide

Structural Information

Molecular Formula
C8H8N4O
SMILES
CC1=CC2=C(C=C1)N=C(N=[N+]2[O-])N
InChI
InChI=1S/C8H8N4O/c1-5-2-3-6-7(4-5)12(13)11-8(9)10-6/h2-4H,1H3,(H2,9,10,11)
InChIKey
YXSUQKGKNZZCMV-UHFFFAOYSA-N
Compound name
7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

176.06981 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.077086 134.6
[M+Na]+ 199.059028 145.0
[M-H]- 175.062534 134.4
[M+NH4]+ 194.103633 150.8
[M+K]+ 215.032968 136.5
[M+H-H2O]+ 159.067070 131.6
[M+HCOO]- 221.068011 155.1
[M+CH3COO]- 235.083661 173.5
[M+Na-2H]- 197.044476 145.7
[M]+ 176.06926142 131.5
[M]- 176.07035858 131.5
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