CID 482251

Chembl310502

Structural Information

Molecular Formula
C12H15N5O2
SMILES
CC(C)(C)C(=O)OCN1N=C(N=N1)C2=CN=CC=C2
InChI
InChI=1S/C12H15N5O2/c1-12(2,3)11(18)19-8-17-15-10(14-16-17)9-5-4-6-13-7-9/h4-7H,8H2,1-3H3
InChIKey
BMBMREOQXURANF-UHFFFAOYSA-N
Compound name
(5-pyridin-3-yltetrazol-2-yl)methyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

261.1226 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.12988 161.4
[M+Na]+ 284.11182 170.1
[M-H]- 260.11532 162.0
[M+NH4]+ 279.15642 172.9
[M+K]+ 300.08576 167.4
[M+H-H2O]+ 244.11986 151.3
[M+HCOO]- 306.12080 178.3
[M+CH3COO]- 320.13645 194.3
[M+Na-2H]- 282.09727 166.6
[M]+ 261.12205 164.1
[M]- 261.12315 164.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.