CID 315110

113631-48-4

Structural Information

Molecular Formula

C₄H₂N₄O₄

SMILES

C1(=NN=C(N=N1)C(=O)O)C(=O)O

InChI

InChI=1S/C4H2N4O4/c9-3(10)1-5-7-2(4(11)12)8-6-1/h(H,9,10)(H,11,12)

InChIKey

AXOPFPWGMCWLBB-UHFFFAOYSA-N

Compound name

1,2,4,5-tetrazine-3,6-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 36
Patents: 170.0076 Da
Monoisotopic Mass: -1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	171.01488	130.4
[M+Na]+	192.99682	139.9
[M-H]-	169.00032	126.8
[M+NH4]+	188.04142	143.6
[M+K]+	208.97076	138.5
[M+H-H2O]+	153.00486	122.6
[M+HCOO]-	215.00580	147.5
[M+CH3COO]-	229.02145	172.2
[M+Na-2H]-	190.98227	137.3
[M]+	170.00705	130.2
[M]-	170.00815	130.2

Literature stripe

literature stripe

Patent stripe

patents stripe