CID 84650316

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

Structural Information

Molecular Formula
C5H8N4O2
SMILES
CC(CC1=NNN=N1)C(=O)O
InChI
InChI=1S/C5H8N4O2/c1-3(5(10)11)2-4-6-8-9-7-4/h3H,2H2,1H3,(H,10,11)(H,6,7,8,9)
InChIKey
KPWAOFHMUXXBLC-UHFFFAOYSA-N
Compound name
2-methyl-3-(2H-tetrazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

156.06473 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.072006 132.2
[M+Na]+ 179.053948 140.1
[M-H]- 155.057454 128.0
[M+NH4]+ 174.098553 147.8
[M+K]+ 195.027888 138.6
[M+H-H2O]+ 139.061990 124.2
[M+HCOO]- 201.062931 149.1
[M+CH3COO]- 215.078581 170.4
[M+Na-2H]- 177.039396 136.5
[M]+ 156.06418142 130.5
[M]- 156.06527858 130.5
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

patents stripe