CID 9894948

Sodium 4-(3-(2-methoxy-4-nitrophenyl)-2-(4-nitrophenyl)-2h-tetrazol-3-ium-5-yl)benzene-1,3-disulfonate

Structural Information

Molecular Formula
C20H15N6O11S2
SMILES
COC1=C(C=CC(=C1)[N+](=O)[O-])[N+]2=NC(=NN2C3=CC=C(C=C3)[N+](=O)[O-])C4=C(C=C(C=C4)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C20H14N6O11S2/c1-37-18-10-14(26(29)30)6-9-17(18)24-22-20(21-23(24)12-2-4-13(5-3-12)25(27)28)16-8-7-15(38(31,32)33)11-19(16)39(34,35)36/h2-11H,1H3,(H-,31,32,33,34,35,36)/p+1
InChIKey
HXTJSSXEGZMAEH-UHFFFAOYSA-O
Compound name
4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

63
References

2853
Patents

579.02405 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.03133 224.9
[M+Na]+ 602.01327 225.2
[M-H]- 578.01677 231.2
[M+NH4]+ 597.05787 219.9
[M+K]+ 617.98721 207.0
[M+H-H2O]+ 562.02131 224.7
[M+HCOO]- 624.02225 230.3
[M+CH3COO]- 638.03790 221.8
[M+Na-2H]- 599.99872 240.1
[M]+ 579.02350 220.7
[M]- 579.02460 220.7
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