CID 81300

2,7-naphthalenedisulfonic acid, 4-hydroxy-5-[[(4-methylphenyl)sulfonyl]amino]-

Structural Information

Molecular Formula
C17H15NO9S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O
InChI
InChI=1S/C17H15NO9S3/c1-10-2-4-12(5-3-10)28(20,21)18-15-8-13(29(22,23)24)6-11-7-14(30(25,26)27)9-16(19)17(11)15/h2-9,18-19H,1H3,(H,22,23,24)(H,25,26,27)
InChIKey
QVLDIIYDXICVCJ-UHFFFAOYSA-N
Compound name
4-hydroxy-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

472.9909 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.99818 201.6
[M+Na]+ 495.98012 207.1
[M-H]- 471.98362 202.6
[M+NH4]+ 491.02472 207.1
[M+K]+ 511.95406 200.1
[M+H-H2O]+ 455.98816 194.9
[M+HCOO]- 517.98910 202.8
[M+CH3COO]- 532.00475 223.1
[M+Na-2H]- 493.96557 211.1
[M]+ 472.99035 204.9
[M]- 472.99145 204.9
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