CID 3076090

130019-22-6

Structural Information

Molecular Formula
C17H15N5O
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=NN(N=N3)CCC#N
InChI
InChI=1S/C17H15N5O/c18-11-4-12-22-20-17(19-21-22)15-7-9-16(10-8-15)23-13-14-5-2-1-3-6-14/h1-3,5-10H,4,12-13H2
InChIKey
FWRQMAVAOSMPTQ-UHFFFAOYSA-N
Compound name
3-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

305.12766 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.13494 167.2
[M+Na]+ 328.11688 176.6
[M-H]- 304.12038 168.5
[M+NH4]+ 323.16148 175.8
[M+K]+ 344.09082 169.5
[M+H-H2O]+ 288.12492 148.1
[M+HCOO]- 350.12586 183.0
[M+CH3COO]- 364.14151 175.5
[M+Na-2H]- 326.10233 170.9
[M]+ 305.12711 163.2
[M]- 305.12821 163.2
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.