CID 298781

3-phenyl-1,2,4,5-tetrazine

Structural Information

Molecular Formula
C8H6N4
SMILES
C1=CC=C(C=C1)C2=NN=CN=N2
InChI
InChI=1S/C8H6N4/c1-2-4-7(5-3-1)8-11-9-6-10-12-8/h1-6H
InChIKey
BDOSMWXSWHOGDF-UHFFFAOYSA-N
Compound name
3-phenyl-1,2,4,5-tetrazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

158.05925 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.06653 131.3
[M+Na]+ 181.04847 140.7
[M-H]- 157.05197 132.5
[M+NH4]+ 176.09307 146.2
[M+K]+ 197.02241 137.1
[M+H-H2O]+ 141.05651 121.5
[M+HCOO]- 203.05745 152.1
[M+CH3COO]- 217.07310 144.0
[M+Na-2H]- 179.03392 142.9
[M]+ 158.05870 130.2
[M]- 158.05980 130.2
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