CID 121823

Tetranitroblue tetrazolium chloride

Structural Information

Molecular Formula
C40H28N12O10
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]3=NC(=NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=C(C=C5)[N+](=O)[O-])OC)[N+]6=NC(=NN6C7=CC=C(C=C7)[N+](=O)[O-])C8=CC=C(C=C8)[N+](=O)[O-]
InChI
InChI=1S/C40H28N12O10/c1-61-37-23-27(7-21-35(37)47-43-39(25-3-9-31(10-4-25)49(53)54)41-45(47)29-13-17-33(18-14-29)51(57)58)28-8-22-36(38(24-28)62-2)48-44-40(26-5-11-32(12-6-26)50(55)56)42-46(48)30-15-19-34(20-16-30)52(59)60/h3-24H,1-2H3/q+2
InChIKey
QRQUSFPENQNKGQ-UHFFFAOYSA-N
Compound name
2-[4-[4-[3,5-bis(4-nitrophenyl)tetrazol-2-ium-2-yl]-3-methoxyphenyl]-2-methoxyphenyl]-3,5-bis(4-nitrophenyl)tetrazol-2-ium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

31
References

1311
Patents

836.20514 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.21242 248.9
[M+Na]+ 859.19436 255.5
[M+NH4]+ 854.23896 254.4
[M+K]+ 875.16830 257.0
[M-H]- 835.19786 251.2
[M+Na-2H]- 857.17981 265.9
[M]+ 836.20459 253.0
[M]- 836.20569 253.0
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