CID 66517

2,7-naphthalenedisulfonic acid, 4-amino-5-[(phenylsulfonyl)oxy]-

Structural Information

Molecular Formula
C16H13NO9S3
SMILES
C1=CC=C(C=C1)S(=O)(=O)OC2=CC(=CC3=CC(=CC(=C32)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C16H13NO9S3/c17-14-8-12(27(18,19)20)6-10-7-13(28(21,22)23)9-15(16(10)14)26-29(24,25)11-4-2-1-3-5-11/h1-9H,17H2,(H,18,19,20)(H,21,22,23)
InChIKey
SZDWYKHYOOGWOF-UHFFFAOYSA-N
Compound name
4-amino-5-(benzenesulfonyloxy)naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

20
Patents

458.97525 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.98253 199.7
[M+Na]+ 481.96447 205.6
[M-H]- 457.96797 201.5
[M+NH4]+ 477.00907 206.1
[M+K]+ 497.93841 199.0
[M+H-H2O]+ 441.97251 192.8
[M+HCOO]- 503.97345 202.1
[M+CH3COO]- 517.98910 220.5
[M+Na-2H]- 479.94992 209.2
[M]+ 458.97470 203.1
[M]- 458.97580 203.1
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