CID 113163

63251-40-1

Structural Information

Molecular Formula
C16H12N4O6S2
SMILES
C1=CC(=CC=C1N)N2N=C3C=CC4=C(C3=N2)C=C(C=C4S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C16H12N4O6S2/c17-9-1-3-10(4-2-9)20-18-14-6-5-12-13(16(14)19-20)7-11(27(21,22)23)8-15(12)28(24,25)26/h1-8H,17H2,(H,21,22,23)(H,24,25,26)
InChIKey
YEQGESKQWPUAHN-UHFFFAOYSA-N
Compound name
2-(4-aminophenyl)benzo[e]benzotriazole-6,8-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

420.01984 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.02712 194.0
[M+Na]+ 443.00906 205.7
[M-H]- 419.01256 197.0
[M+NH4]+ 438.05366 202.9
[M+K]+ 458.98300 199.1
[M+H-H2O]+ 403.01710 188.5
[M+HCOO]- 465.01804 201.4
[M+CH3COO]- 479.03369 202.8
[M+Na-2H]- 440.99451 201.3
[M]+ 420.01929 199.8
[M]- 420.02039 199.8
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