CID 24846468

89568-00-3

Structural Information

Molecular Formula
C21H16ClN4O4
SMILES
COC1=C(C=C(C=C1)C2=NN([N+](=N2)C3=CC=C(C=C3)Cl)C(=O)C4=CC=CC=C4O)O
InChI
InChI=1S/C21H15ClN4O4/c1-30-19-11-6-13(12-18(19)28)20-23-25(15-9-7-14(22)8-10-15)26(24-20)21(29)16-4-2-3-5-17(16)27/h2-12H,1H3,(H-,27,28,29)/p+1
InChIKey
BIOOBHHVGXMMSA-UHFFFAOYSA-O
Compound name
[3-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.086 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.09328 200.0
[M+Na]+ 446.07522 209.3
[M-H]- 422.07872 206.6
[M+NH4]+ 441.11982 204.9
[M+K]+ 462.04916 196.5
[M+H-H2O]+ 406.08326 190.7
[M+HCOO]- 468.08420 211.2
[M+CH3COO]- 482.09985 212.6
[M+Na-2H]- 444.06067 202.1
[M]+ 423.08545 202.5
[M]- 423.08655 202.5
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.