CID 79945

Ci 15525

Structural Information

Molecular Formula
C17H11ClN2O6S
SMILES
C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=C(C(=C3)C(=O)O)Cl)S(=O)(=O)O)O
InChI
InChI=1S/C17H11ClN2O6S/c18-12-8-15(27(24,25)26)13(7-11(12)17(22)23)19-20-16-10-4-2-1-3-9(10)5-6-14(16)21/h1-8,21H,(H,22,23)(H,24,25,26)
InChIKey
SRTODJPUZSSTGI-UHFFFAOYSA-N
Compound name
2-chloro-5-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

412
Patents

406.00262 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.00990 185.0
[M+Na]+ 428.99184 194.3
[M-H]- 404.99534 192.3
[M+NH4]+ 424.03644 196.8
[M+K]+ 444.96578 189.3
[M+H-H2O]+ 388.99988 178.5
[M+HCOO]- 451.00082 198.2
[M+CH3COO]- 465.01647 220.8
[M+Na-2H]- 426.97729 190.4
[M]+ 406.00207 191.9
[M]- 406.00317 191.9
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