CID 9894948

193149-74-5

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

678
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 207.0
[M+Na]+ 602.01327 214.4
[M+NH4]+ 597.05787 217.0
[M+K]+ 617.98721 222.2
[M-H]- 578.01677 208.3
[M+Na-2H]- 599.99872 206.9
[M]+ 579.02350 211.3
[M]- 579.02460 211.3
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