CID 118988240

1823887-64-4

Structural Information

Molecular Formula
C4H4IN3O2
SMILES
COC(=O)C1=NNC(=N1)I
InChI
InChI=1S/C4H4IN3O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H,6,7,8)
InChIKey
BCMHKRZGGPMTIM-UHFFFAOYSA-N
Compound name
methyl 5-iodo-1H-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

252.93481 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.94209 131.7
[M+Na]+ 275.92403 134.4
[M-H]- 251.92753 124.0
[M+NH4]+ 270.96863 145.5
[M+K]+ 291.89797 139.2
[M+H-H2O]+ 235.93207 121.3
[M+HCOO]- 297.93301 147.8
[M+CH3COO]- 311.94866 178.5
[M+Na-2H]- 273.90948 125.5
[M]+ 252.93426 129.7
[M]- 252.93536 129.7
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

patents stripe