CID 13504914

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

Structural Information

Molecular Formula
C10H10N4O2
SMILES
C1=CC=C(C=C1)N2C(=NN=N2)CCC(=O)O
InChI
InChI=1S/C10H10N4O2/c15-10(16)7-6-9-11-12-13-14(9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)
InChIKey
LXRYKCMSJDQBJU-UHFFFAOYSA-N
Compound name
3-(1-phenyltetrazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

218.08037 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.08765 146.5
[M+Na]+ 241.06959 155.1
[M-H]- 217.07309 146.9
[M+NH4]+ 236.11419 160.2
[M+K]+ 257.04353 151.7
[M+H-H2O]+ 201.07763 136.9
[M+HCOO]- 263.07857 165.7
[M+CH3COO]- 277.09422 183.8
[M+Na-2H]- 239.05504 151.6
[M]+ 218.07982 146.9
[M]- 218.08092 146.9
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