CID 23270

Nsc16168

Structural Information

Molecular Formula
C17H15NO9S3
SMILES
CC1=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/C17H15NO9S3/c1-10-2-4-12(5-3-10)30(25,26)27-16-9-14(29(22,23)24)7-11-6-13(28(19,20)21)8-15(18)17(11)16/h2-9H,18H2,1H3,(H,19,20,21)(H,22,23,24)
InChIKey
ZIQWUYNDHGXLIN-UHFFFAOYSA-N
Compound name
4-amino-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

472.9909 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.99818 203.1
[M+Na]+ 495.98012 209.1
[M-H]- 471.98362 205.0
[M+NH4]+ 491.02472 209.0
[M+K]+ 511.95406 202.5
[M+H-H2O]+ 455.98816 196.1
[M+HCOO]- 517.98910 205.0
[M+CH3COO]- 532.00475 224.6
[M+Na-2H]- 493.96557 211.8
[M]+ 472.99035 207.1
[M]- 472.99145 207.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe