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]+ 219.087646 146.5
[M+Na]+ 241.069588 155.1
[M-H]- 217.073094 146.9
[M+NH4]+ 236.114193 160.2
[M+K]+ 257.043528 151.7
[M+H-H2O]+ 201.077630 136.9
[M+HCOO]- 263.078571 165.7
[M+CH3COO]- 277.094221 183.8
[M+Na-2H]- 239.055036 151.6
[M]+ 218.07982142 146.9
[M]- 218.08091858 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