CID 3431294

161617-45-4

Structural Information

Molecular Formula
C19H12IN6O10S2
SMILES
C1=CC(=CC=C1N2N=C(N=[N+]2C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])C4=C(C=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)I
InChI
InChI=1S/C19H11IN6O10S2/c20-11-1-3-12(4-2-11)23-21-19(15-7-6-14(37(31,32)33)10-18(15)38(34,35)36)22-24(23)16-8-5-13(25(27)28)9-17(16)26(29)30/h1-10H,(H-,31,32,33,34,35,36)/p+1
InChIKey
ALBRHONGKJDKGC-UHFFFAOYSA-O
Compound name
4-[2-(2,4-dinitrophenyl)-3-(4-iodophenyl)tetrazol-2-ium-5-yl]benzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

674.9101 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.91738 240.9
[M+Na]+ 697.89932 235.9
[M-H]- 673.90282 240.6
[M+NH4]+ 692.94392 233.0
[M+K]+ 713.87326 222.7
[M+H-H2O]+ 657.90736 236.8
[M+HCOO]- 719.90830 242.0
[M+CH3COO]- 733.92395 225.2
[M+Na-2H]- 695.88477 243.9
[M]+ 674.90955 232.9
[M]- 674.91065 232.9
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

patents stripe