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 221.1
[M+Na]+ 887.19012 239.6
[M-H]- 863.19362 222.7
[M+NH4]+ 882.23472 231.7
[M+K]+ 903.16406 225.8
[M+H-H2O]+ 847.19816 210.1
[M+HCOO]- 909.19910 233.2
[M+CH3COO]- 923.21475 272.0
[M+Na-2H]- 885.17557 247.7
[M]+ 864.20035 306.4
[M]- 864.20145 306.4
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.