CID 155973267

2648938-81-0

Structural Information

Molecular Formula
C8H12N4O2
SMILES
COC(=O)C1=NC=NN1C2CCNC2
InChI
InChI=1S/C8H12N4O2/c1-14-8(13)7-10-5-11-12(7)6-2-3-9-4-6/h5-6,9H,2-4H2,1H3
InChIKey
XGUVWBZPBTUBDX-UHFFFAOYSA-N
Compound name
methyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

196.09602 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.103296 142.7
[M+Na]+ 219.085238 149.9
[M-H]- 195.088744 142.9
[M+NH4]+ 214.129843 159.0
[M+K]+ 235.059178 148.4
[M+H-H2O]+ 179.093280 133.6
[M+HCOO]- 241.094221 160.5
[M+CH3COO]- 255.109871 178.3
[M+Na-2H]- 217.070686 143.9
[M]+ 196.09547142 140.4
[M]- 196.09656858 140.4
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

patents stripe