CID 52908

1-triazol [czech]

Structural Information

Molecular Formula
C22H16N4O6S2
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N3N=C4C=CC5=C(C4=N3)C=C(C=C5S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C22H16N4O6S2/c23-15-5-1-13(2-6-15)14-3-7-16(8-4-14)26-24-20-10-9-18-19(22(20)25-26)11-17(33(27,28)29)12-21(18)34(30,31)32/h1-12H,23H2,(H,27,28,29)(H,30,31,32)
InChIKey
UOBUHTAUYKOWFY-UHFFFAOYSA-N
Compound name
2-[4-(4-aminophenyl)phenyl]benzo[e]benzotriazole-6,8-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

496.05112 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.05840 213.6
[M+Na]+ 519.04034 224.5
[M-H]- 495.04384 219.5
[M+NH4]+ 514.08494 219.0
[M+K]+ 535.01428 217.2
[M+H-H2O]+ 479.04838 206.7
[M+HCOO]- 541.04932 220.3
[M+CH3COO]- 555.06497 220.9
[M+Na-2H]- 517.02579 220.4
[M]+ 496.05057 219.1
[M]- 496.05167 219.1
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.