CID 716433

125620-13-5

Structural Information

Molecular Formula
C9H8N4O
SMILES
CC(=O)C1=CC=C(C=C1)N2C=NN=N2
InChI
InChI=1S/C9H8N4O/c1-7(14)8-2-4-9(5-3-8)13-6-10-11-12-13/h2-6H,1H3
InChIKey
QRBRBXFYBWGBPP-UHFFFAOYSA-N
Compound name
1-[4-(tetrazol-1-yl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

188.06981 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.077086 138.6
[M+Na]+ 211.059028 148.3
[M-H]- 187.062534 140.5
[M+NH4]+ 206.103633 154.3
[M+K]+ 227.032968 145.5
[M+H-H2O]+ 171.067070 129.1
[M+HCOO]- 233.068011 159.4
[M+CH3COO]- 247.083661 151.4
[M+Na-2H]- 209.044476 144.7
[M]+ 188.06926142 139.2
[M]- 188.07035858 139.2
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

patents stripe