CID 121823

1184-43-6

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

1302
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 199.8
[M+Na]+ 859.19436 212.8
[M-H]- 835.19786 202.9
[M+NH4]+ 854.23896 209.6
[M+K]+ 875.16830 204.0
[M+H-H2O]+ 819.20240 193.4
[M+HCOO]- 881.20334 211.6
[M+CH3COO]- 895.21899 255.9
[M+Na-2H]- 857.17981 235.1
[M]+ 836.20459 279.2
[M]- 836.20569 279.2
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

patents stripe