CID 16076168

[5-[2-(benzotriazol-1-yl)ethyl]tetrazol-2-yl]-phenyl-methanone

Structural Information

Molecular Formula
C16H13N7O
SMILES
C1=CC=C(C=C1)C(=O)N2N=C(N=N2)CCN3C4=CC=CC=C4N=N3
InChI
InChI=1S/C16H13N7O/c24-16(12-6-2-1-3-7-12)23-19-15(18-21-23)10-11-22-14-9-5-4-8-13(14)17-20-22/h1-9H,10-11H2
InChIKey
ZNGDGRZVXHTRLT-UHFFFAOYSA-N
Compound name
[5-[2-(benzotriazol-1-yl)ethyl]tetrazol-2-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

319.11816 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.12544 172.6
[M+Na]+ 342.10738 183.4
[M-H]- 318.11088 175.7
[M+NH4]+ 337.15198 181.3
[M+K]+ 358.08132 176.9
[M+H-H2O]+ 302.11542 160.1
[M+HCOO]- 364.11636 189.9
[M+CH3COO]- 378.13201 182.5
[M+Na-2H]- 340.09283 176.6
[M]+ 319.11761 175.6
[M]- 319.11871 175.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.