CID 124490917

1-[(3s)-1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl]-5-methyl-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C13H20N4O4
SMILES
CC1=C(N=NN1[C@H]2CCN(C2)C(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C13H20N4O4/c1-8-10(11(18)19)14-15-17(8)9-5-6-16(7-9)12(20)21-13(2,3)4/h9H,5-7H2,1-4H3,(H,18,19)/t9-/m0/s1
InChIKey
RVEVJAYHNKNERC-VIFPVBQESA-N
Compound name
5-methyl-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

296.14847 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.155746 169.4
[M+Na]+ 319.137688 176.4
[M-H]- 295.141194 170.6
[M+NH4]+ 314.182293 182.4
[M+K]+ 335.111628 175.4
[M+H-H2O]+ 279.145730 161.7
[M+HCOO]- 341.146671 183.7
[M+CH3COO]- 355.162321 198.8
[M+Na-2H]- 317.123136 167.3
[M]+ 296.14792142 170.6
[M]- 296.14901858 170.6
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