CID 15152497

Methyl 1,2,3-triazine-5-carboxylate

Structural Information

Molecular Formula
C5H5N3O2
SMILES
COC(=O)C1=CN=NN=C1
InChI
InChI=1S/C5H5N3O2/c1-10-5(9)4-2-6-8-7-3-4/h2-3H,1H3
InChIKey
DZONTPIFZFRSGP-UHFFFAOYSA-N
Compound name
methyl triazine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

139.03818 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.04546 124.7
[M+Na]+ 162.02740 133.9
[M-H]- 138.03090 124.5
[M+NH4]+ 157.07200 142.1
[M+K]+ 178.00134 133.4
[M+H-H2O]+ 122.03544 116.9
[M+HCOO]- 184.03638 146.2
[M+CH3COO]- 198.05203 170.9
[M+Na-2H]- 160.01285 133.9
[M]+ 139.03763 126.1
[M]- 139.03873 126.1
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