CID 138991005

2309458-25-9

Structural Information

Molecular Formula
C8H12N4O2
SMILES
COC(=O)C1CC2=NN=C(N2C1)CN
InChI
InChI=1S/C8H12N4O2/c1-14-8(13)5-2-6-10-11-7(3-9)12(6)4-5/h5H,2-4,9H2,1H3
InChIKey
UFYARNCWVDRLJD-UHFFFAOYSA-N
Compound name
methyl 3-(aminomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.09602 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.10330 141.9
[M+Na]+ 219.08524 150.7
[M-H]- 195.08874 142.6
[M+NH4]+ 214.12984 161.4
[M+K]+ 235.05918 149.4
[M+H-H2O]+ 179.09328 134.4
[M+HCOO]- 241.09422 162.8
[M+CH3COO]- 255.10987 184.6
[M+Na-2H]- 217.07069 144.4
[M]+ 196.09547 142.4
[M]- 196.09657 142.4
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.