CID 85875169

3-chloro-6-methoxy-1,2,4,5-tetrazine

Structural Information

Molecular Formula
C3H3ClN4O
SMILES
COC1=NN=C(N=N1)Cl
InChI
InChI=1S/C3H3ClN4O/c1-9-3-7-5-2(4)6-8-3/h1H3
InChIKey
VJDGPAKSIBSKHN-UHFFFAOYSA-N
Compound name
3-chloro-6-methoxy-1,2,4,5-tetrazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

145.99954 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.00682 122.6
[M+Na]+ 168.98876 134.2
[M-H]- 144.99226 121.1
[M+NH4]+ 164.03336 139.5
[M+K]+ 184.96270 131.8
[M+H-H2O]+ 128.99680 114.8
[M+HCOO]- 190.99774 139.1
[M+CH3COO]- 205.01339 171.6
[M+Na-2H]- 166.97421 132.8
[M]+ 145.99899 125.6
[M]- 146.00009 125.6
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.