CID 482252

3-[1-pivaloyloxymethyl-(5-tetrazolyl)] pyridine

Structural Information

Molecular Formula
C12H16N5O2
SMILES
CC(C)(C)C(=O)OC[N+]1=C(N=NN1)C2=CN=CC=C2
InChI
InChI=1S/C12H15N5O2/c1-12(2,3)11(18)19-8-17-10(14-15-16-17)9-5-4-6-13-7-9/h4-7H,8H2,1-3H3/p+1
InChIKey
FCDZXZFCRQKULD-UHFFFAOYSA-O
Compound name
(5-pyridin-3-yl-2H-tetrazol-1-ium-1-yl)methyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

262.1304 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.13768 161.9
[M+Na]+ 285.11962 170.0
[M-H]- 261.12312 161.7
[M+NH4]+ 280.16422 172.5
[M+K]+ 301.09356 161.1
[M+H-H2O]+ 245.12766 154.8
[M+HCOO]- 307.12860 177.2
[M+CH3COO]- 321.14425 184.9
[M+Na-2H]- 283.10507 169.8
[M]+ 262.12985 161.4
[M]- 262.13095 161.4
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.