CID 41178

54785-35-2

Structural Information

Molecular Formula
C16H12ClN5O
SMILES
CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)Cl)C4=NNN=N4
InChI
InChI=1S/C16H12ClN5O/c1-9(15-19-21-22-20-15)11-4-7-14-13(8-11)18-16(23-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20,21,22)
InChIKey
HWYDUXWJTPHYRD-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-5-[1-(2H-tetrazol-5-yl)ethyl]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.07303 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.08031 172.3
[M+Na]+ 348.06225 184.1
[M-H]- 324.06575 177.1
[M+NH4]+ 343.10685 182.7
[M+K]+ 364.03619 177.6
[M+H-H2O]+ 308.07029 161.5
[M+HCOO]- 370.07123 185.1
[M+CH3COO]- 384.08688 183.0
[M+Na-2H]- 346.04770 174.9
[M]+ 325.07248 176.5
[M]- 325.07358 176.5
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

No patent data available for this compound.