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

8
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

literature stripe

Patent stripe

patents stripe