CID 67226

2-(p-nitrophenyl)-2h-naphtho[1,2-d]triazole-6,8-disulphonic acid

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 196.1
[M+Na]+ 472.98324 204.5
[M-H]- 448.98674 199.5
[M+NH4]+ 468.02784 202.4
[M+K]+ 488.95718 195.0
[M+H-H2O]+ 432.99128 194.0
[M+HCOO]- 494.99222 203.5
[M+CH3COO]- 509.00787 212.6
[M+Na-2H]- 470.96869 208.2
[M]+ 449.99347 200.0
[M]- 449.99457 200.0
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.