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]+ 147.006816 122.6
[M+Na]+ 168.988758 134.2
[M-H]- 144.992264 121.1
[M+NH4]+ 164.033363 139.5
[M+K]+ 184.962698 131.8
[M+H-H2O]+ 128.996800 114.8
[M+HCOO]- 190.997741 139.1
[M+CH3COO]- 205.013391 171.6
[M+Na-2H]- 166.974206 132.8
[M]+ 145.99899142 125.6
[M]- 146.00008858 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