CID 24846452

2h-tetrazolium, 3-(4-bromophenyl)-2-(2-hydroxybenzoyl)-5-(3-hydroxy-4-methoxyphenyl)-, iodide

Structural Information

Molecular Formula
C21H16BrN4O4
SMILES
COC1=C(C=C(C=C1)C2=NN([N+](=N2)C3=CC=C(C=C3)Br)C(=O)C4=CC=CC=C4O)O
InChI
InChI=1S/C21H15BrN4O4/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
FQHIWQKONSJRDB-UHFFFAOYSA-O
Compound name
[3-(4-bromophenyl)-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

467.0355 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.04278 202.2
[M+Na]+ 490.02472 212.8
[M-H]- 466.02822 211.3
[M+NH4]+ 485.06932 208.9
[M+K]+ 505.99866 195.0
[M+H-H2O]+ 450.03276 200.3
[M+HCOO]- 512.03370 216.2
[M+CH3COO]- 526.04935 216.9
[M+Na-2H]- 488.01017 205.8
[M]+ 467.03495 221.2
[M]- 467.03605 221.2
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.