CID 105675

67815-66-1

Structural Information

Molecular Formula
C17H12N4O8S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)N=NC2=C(C=CC3=C2C=C(C=C3O)S(=O)(=O)O)N
InChI
InChI=1S/C17H12N4O8S/c18-13-3-2-10-11(6-9(7-15(10)22)30(27,28)29)16(13)20-19-14-4-1-8(21(25)26)5-12(14)17(23)24/h1-7,22H,18H2,(H,23,24)(H,27,28,29)
InChIKey
IDBOAWWVNVRVHH-UHFFFAOYSA-N
Compound name
2-[(2-amino-5-hydroxy-7-sulfonaphthalen-1-yl)diazenyl]-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.0376 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.04488 186.9
[M+Na]+ 455.02682 191.5
[M-H]- 431.03032 192.7
[M+NH4]+ 450.07142 194.1
[M+K]+ 471.00076 184.3
[M+H-H2O]+ 415.03486 182.3
[M+HCOO]- 477.03580 204.8
[M+CH3COO]- 491.05145 224.1
[M+Na-2H]- 453.01227 195.3
[M]+ 432.03705 187.4
[M]- 432.03815 187.4
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.