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]+ 199.11896 145.5
[M+Na]+ 221.10090 154.0
[M-H]- 197.10440 143.1
[M+NH4]+ 216.14550 160.7
[M+K]+ 237.07484 153.0
[M+H-H2O]+ 181.10894 138.0
[M+HCOO]- 243.10988 161.4
[M+CH3COO]- 257.12553 182.7
[M+Na-2H]- 219.08635 148.9
[M]+ 198.11113 146.6
[M]- 198.11223 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.