CID 87688987

3-(1h-1,2,3,4-tetrazol-1-yl)benzaldehyde

Structural Information

Molecular Formula
C8H6N4O
SMILES
C1=CC(=CC(=C1)N2C=NN=N2)C=O
InChI
InChI=1S/C8H6N4O/c13-5-7-2-1-3-8(4-7)12-6-9-10-11-12/h1-6H
InChIKey
DSIXCHCIOOONOH-UHFFFAOYSA-N
Compound name
3-(tetrazol-1-yl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

174.05415 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.061426 134.0
[M+Na]+ 197.043368 144.4
[M-H]- 173.046874 135.8
[M+NH4]+ 192.087973 150.3
[M+K]+ 213.017308 141.4
[M+H-H2O]+ 157.051410 124.5
[M+HCOO]- 219.052351 156.1
[M+CH3COO]- 233.068001 147.3
[M+Na-2H]- 195.028816 141.7
[M]+ 174.05360142 134.8
[M]- 174.05469858 134.8
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

patents stripe