CID 57207365

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

Structural Information

Molecular Formula
C2HClN4
SMILES
C1=NN=C(N=N1)Cl
InChI
InChI=1S/C2HClN4/c3-2-6-4-1-5-7-2/h1H
InChIKey
DQRNQYQPSDRFFX-UHFFFAOYSA-N
Compound name
3-chloro-1,2,4,5-tetrazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

115.988976 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.99625 115.2
[M+Na]+ 138.97819 126.2
[M-H]- 114.98170 113.3
[M+NH4]+ 134.02280 132.9
[M+K]+ 154.95213 123.7
[M+H-H2O]+ 98.986236 107.4
[M+HCOO]- 160.98718 131.7
[M+CH3COO]- 175.00283 129.0
[M+Na-2H]- 136.96364 126.7
[M]+ 115.98843 116.0
[M]- 115.98952 116.0
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