CID 6418272

3-(3-nitrophenyl)-5,6,7,8-tetrahydro-1,2,4-benzotriazine

Structural Information

Molecular Formula
C13H12N4O2
SMILES
C1CCC2=C(C1)N=C(N=N2)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H12N4O2/c18-17(19)10-5-3-4-9(8-10)13-14-11-6-1-2-7-12(11)15-16-13/h3-5,8H,1-2,6-7H2
InChIKey
JTCRGZXURWGENX-UHFFFAOYSA-N
Compound name
3-(3-nitrophenyl)-5,6,7,8-tetrahydro-1,2,4-benzotriazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.09604 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.103316 154.9
[M+Na]+ 279.085258 161.2
[M-H]- 255.088764 158.1
[M+NH4]+ 274.129863 167.2
[M+K]+ 295.059198 152.8
[M+H-H2O]+ 239.093300 149.0
[M+HCOO]- 301.094241 173.4
[M+CH3COO]- 315.109891 189.5
[M+Na-2H]- 277.070706 165.0
[M]+ 256.09549142 150.3
[M]- 256.09658858 150.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.