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]+ 257.10332 154.9
[M+Na]+ 279.08526 161.2
[M-H]- 255.08876 158.1
[M+NH4]+ 274.12986 167.2
[M+K]+ 295.05920 152.8
[M+H-H2O]+ 239.09330 149.0
[M+HCOO]- 301.09424 173.4
[M+CH3COO]- 315.10989 189.5
[M+Na-2H]- 277.07071 165.0
[M]+ 256.09549 150.3
[M]- 256.09659 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.