CID 67226

130-34-7

Structural Information

Molecular Formula
C16H10N4O8S2
SMILES
C1=CC(=CC=C1N2N=C3C=CC4=C(C3=N2)C=C(C=C4S(=O)(=O)O)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C16H10N4O8S2/c21-20(22)10-3-1-9(2-4-10)19-17-14-6-5-12-13(16(14)18-19)7-11(29(23,24)25)8-15(12)30(26,27)28/h1-8H,(H,23,24,25)(H,26,27,28)
InChIKey
YHIPGHKFOXNVKS-UHFFFAOYSA-N
Compound name
2-(4-nitrophenyl)benzo[e]benzotriazole-6,8-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.99402 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.00130 190.7
[M+Na]+ 472.98324 202.9
[M+NH4]+ 468.02784 194.1
[M+K]+ 488.95718 201.3
[M-H]- 448.98674 191.0
[M+Na-2H]- 470.96869 195.4
[M]+ 449.99347 193.0
[M]- 449.99457 193.0
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.