CID 165889732

1-{1-[(tert-butoxy)carbonyl]azetidin-3-yl}-1h-1,2,4-triazole-3-carboxylic acid

Structural Information

Molecular Formula
C11H16N4O4
SMILES
CC(C)(C)OC(=O)N1CC(C1)N2C=NC(=N2)C(=O)O
InChI
InChI=1S/C11H16N4O4/c1-11(2,3)19-10(18)14-4-7(5-14)15-6-12-8(13-15)9(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)
InChIKey
NMLHOABPRONLOL-UHFFFAOYSA-N
Compound name
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.11716 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.124436 162.6
[M+Na]+ 291.106378 168.1
[M-H]- 267.109884 162.9
[M+NH4]+ 286.150983 168.3
[M+K]+ 307.080318 170.2
[M+H-H2O]+ 251.114420 149.1
[M+HCOO]- 313.115361 176.1
[M+CH3COO]- 327.131011 196.1
[M+Na-2H]- 289.091826 163.1
[M]+ 268.11661142 172.4
[M]- 268.11770858 172.4
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.