CID 90113087

4-(1,2,4,5-tetrazin-3-yl)benzoic acid

Structural Information

Molecular Formula
C9H6N4O2
SMILES
C1=CC(=CC=C1C2=NN=CN=N2)C(=O)O
InChI
InChI=1S/C9H6N4O2/c14-9(15)7-3-1-6(2-4-7)8-12-10-5-11-13-8/h1-5H,(H,14,15)
InChIKey
HLNAIFWMJUYFJW-UHFFFAOYSA-N
Compound name
4-(1,2,4,5-tetrazin-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

202.04907 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.056346 141.9
[M+Na]+ 225.038288 151.2
[M-H]- 201.041794 142.3
[M+NH4]+ 220.082893 154.3
[M+K]+ 241.012228 147.4
[M+H-H2O]+ 185.046330 132.3
[M+HCOO]- 247.047271 160.5
[M+CH3COO]- 261.062921 153.5
[M+Na-2H]- 223.023736 150.5
[M]+ 202.04852142 141.2
[M]- 202.04961858 141.2
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