CID 2748769

1-(4-chlorophenyl)-1h-1,2,3-triazole-4-carbaldehyde

Structural Information

Molecular Formula
C9H6ClN3O
SMILES
C1=CC(=CC=C1N2C=C(N=N2)C=O)Cl
InChI
InChI=1S/C9H6ClN3O/c10-7-1-3-9(4-2-7)13-5-8(6-14)11-12-13/h1-6H
InChIKey
QMQRIACXYRMOBZ-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)triazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

207.01994 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.027216 140.2
[M+Na]+ 230.009158 151.7
[M-H]- 206.012664 143.4
[M+NH4]+ 225.053763 157.7
[M+K]+ 245.983098 147.0
[M+H-H2O]+ 190.017200 131.8
[M+HCOO]- 252.018141 158.6
[M+CH3COO]- 266.033791 153.8
[M+Na-2H]- 227.994606 146.2
[M]+ 207.01939142 143.1
[M]- 207.02048858 143.1
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