CID 57971493

936755-37-2

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₃

SMILES

CC1=NN=C(O1)CC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C11H10N2O3/c1-7-12-13-10(16-7)6-8-2-4-9(5-3-8)11(14)15/h2-5H,6H2,1H3,(H,14,15)

InChIKey

BLSCKLLTGWSWNO-UHFFFAOYSA-N

Compound name

4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 218.06914 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	219.076416	145.3
[M+Na]+	241.058358	154.5
[M-H]-	217.061864	149.5
[M+NH4]+	236.102963	160.8
[M+K]+	257.032298	152.8
[M+H-H2O]+	201.066400	137.6
[M+HCOO]-	263.067341	166.3
[M+CH3COO]-	277.082991	184.2
[M+Na-2H]-	239.043806	150.0
[M]+	218.06859142	147.6
[M]-	218.06968858	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe