CID 135850421

72765-47-0

Structural Information

Molecular Formula
C22H16N4O13S3
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)NC2=CC3=C(C(=C(C=C3C=C2)S(=O)(=O)O)N=NC4=C(C(=CC(=C4)[N+](=O)[O-])S(=O)(=O)O)O)O
InChI
InChI=1S/C22H16N4O13S3/c27-21-16-8-13(23-12-2-1-3-15(7-12)40(31,32)33)5-4-11(16)6-18(41(34,35)36)20(21)25-24-17-9-14(26(29)30)10-19(22(17)28)42(37,38)39/h1-10,23,27-28H,(H,31,32,33)(H,34,35,36)(H,37,38,39)
InChIKey
XCKDRQPKWBGHKM-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(2-hydroxy-5-nitro-3-sulfophenyl)diazenyl]-6-(3-sulfoanilino)naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

639.9876 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.99488 223.3
[M+Na]+ 662.97682 235.4
[M-H]- 638.98032 227.3
[M+NH4]+ 658.02142 230.5
[M+K]+ 678.95076 224.9
[M+H-H2O]+ 622.98486 212.0
[M+HCOO]- 684.98580 232.4
[M+CH3COO]- 699.00145 251.5
[M+Na-2H]- 660.96227 254.0
[M]+ 639.98705 267.4
[M]- 639.98815 267.4
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.