CID 66040575

2-(5-tert-butyl-1h-1,2,3,4-tetrazol-1-yl)propanoic acid

Structural Information

Molecular Formula
C8H14N4O2
SMILES
CC(C(=O)O)N1C(=NN=N1)C(C)(C)C
InChI
InChI=1S/C8H14N4O2/c1-5(6(13)14)12-7(8(2,3)4)9-10-11-12/h5H,1-4H3,(H,13,14)
InChIKey
LPCRNNCUHGCOQM-UHFFFAOYSA-N
Compound name
2-(5-tert-butyltetrazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.11168 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.118956 145.5
[M+Na]+ 221.100898 154.0
[M-H]- 197.104404 143.1
[M+NH4]+ 216.145503 160.7
[M+K]+ 237.074838 153.0
[M+H-H2O]+ 181.108940 138.0
[M+HCOO]- 243.109881 161.4
[M+CH3COO]- 257.125531 182.7
[M+Na-2H]- 219.086346 148.9
[M]+ 198.11113142 146.6
[M]- 198.11222858 146.6
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

No patent data available for this compound.