CID 43176435

3-methyl-2-(5-phenyl-2h-1,2,3,4-tetrazol-2-yl)butanoic acid

Structural Information

Molecular Formula
C12H14N4O2
SMILES
CC(C)C(C(=O)O)N1N=C(N=N1)C2=CC=CC=C2
InChI
InChI=1S/C12H14N4O2/c1-8(2)10(12(17)18)16-14-11(13-15-16)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,17,18)
InChIKey
FGAZTRCSRQPMET-UHFFFAOYSA-N
Compound name
3-methyl-2-(5-phenyltetrazol-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.11168 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.11896 155.1
[M+Na]+ 269.10090 162.3
[M-H]- 245.10440 155.6
[M+NH4]+ 264.14550 167.6
[M+K]+ 285.07484 159.5
[M+H-H2O]+ 229.10894 145.6
[M+HCOO]- 291.10988 171.8
[M+CH3COO]- 305.12553 191.5
[M+Na-2H]- 267.08635 157.1
[M]+ 246.11113 155.2
[M]- 246.11223 155.2
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.