CID 99737573

Methyl (2r,4s)-4-(1h-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylate dihydrochloride

Structural Information

Molecular Formula
C8H12N4O2
SMILES
COC(=O)[C@H]1C[C@@H](CN1)N2C=CN=N2
InChI
InChI=1S/C8H12N4O2/c1-14-8(13)7-4-6(5-9-7)12-3-2-10-11-12/h2-3,6-7,9H,4-5H2,1H3/t6-,7+/m0/s1
InChIKey
ZFRMCIXNEAUCKL-NKWVEPMBSA-N
Compound name
methyl (2R,4S)-4-(triazol-1-yl)pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.09602 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.10330 142.7
[M+Na]+ 219.08524 149.9
[M-H]- 195.08874 142.9
[M+NH4]+ 214.12984 159.0
[M+K]+ 235.05918 148.4
[M+H-H2O]+ 179.09328 133.6
[M+HCOO]- 241.09422 160.5
[M+CH3COO]- 255.10987 178.3
[M+Na-2H]- 217.07069 143.9
[M]+ 196.09547 140.4
[M]- 196.09657 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

No patent data available for this compound.