CID 24846458

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

Structural Information

Molecular Formula
C21H16BrN4O3
SMILES
COC1=CC=CC=C1C2=NN([N+](=N2)C3=CC=C(C=C3)Br)C(=O)C4=CC=CC=C4O
InChI
InChI=1S/C21H15BrN4O3/c1-29-19-9-5-3-7-17(19)20-23-25(15-12-10-14(22)11-13-15)26(24-20)21(28)16-6-2-4-8-18(16)27/h2-13H,1H3/p+1
InChIKey
AAGHXPBYYQWNIF-UHFFFAOYSA-O
Compound name
[3-(4-bromophenyl)-5-(2-methoxyphenyl)tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.0406 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.04788 199.7
[M+Na]+ 474.02982 210.5
[M-H]- 450.03332 209.7
[M+NH4]+ 469.07442 207.7
[M+K]+ 490.00376 192.7
[M+H-H2O]+ 434.03786 197.7
[M+HCOO]- 496.03880 215.1
[M+CH3COO]- 510.05445 215.8
[M+Na-2H]- 472.01527 204.2
[M]+ 451.04005 218.8
[M]- 451.04115 218.8
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

No patent data available for this compound.