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]+ 297.15575 169.4
[M+Na]+ 319.13769 176.4
[M-H]- 295.14119 170.6
[M+NH4]+ 314.18229 182.4
[M+K]+ 335.11163 175.4
[M+H-H2O]+ 279.14573 161.7
[M+HCOO]- 341.14667 183.7
[M+CH3COO]- 355.16232 198.8
[M+Na-2H]- 317.12314 167.3
[M]+ 296.14792 170.6
[M]- 296.14902 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