CID 3037157

Thiocarbamyl nitro blue tetrazolium

Structural Information

Molecular Formula
C42H32N12O6S2
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)C(=S)N)OC)[N+]6=NC(=NN6C7=CC=C(C=C7)[N+](=O)[O-])C8=CC=C(C=C8)C(=S)N
InChI
InChI=1S/C42H30N12O6S2/c1-59-37-23-29(11-21-35(37)51-47-41(27-7-3-25(4-8-27)39(43)61)45-49(51)31-13-17-33(18-14-31)53(55)56)30-12-22-36(38(24-30)60-2)52-48-42(28-9-5-26(6-10-28)40(44)62)46-50(52)32-15-19-34(20-16-32)54(57)58/h3-24H,1-2H3,(H2-2,43,44,61,62)/p+2
InChIKey
GFCKMFXXMSEKRI-UHFFFAOYSA-P
Compound name
4-[2-[4-[4-[5-(4-carbamothioylphenyl)-3-(4-nitrophenyl)tetrazol-2-ium-2-yl]-3-methoxyphenyl]-2-methoxyphenyl]-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

124
Patents

864.2009 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.20818 258.9
[M+Na]+ 887.19012 267.9
[M+NH4]+ 882.23472 265.2
[M+K]+ 903.16406 266.5
[M-H]- 863.19362 261.3
[M+Na-2H]- 885.17557 277.4
[M]+ 864.20035 263.9
[M]- 864.20145 263.9
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.