CID 80849

6409-21-8

Structural Information

Molecular Formula
C12H11NO8S2
SMILES
CC(=O)NC1=C2C(=CC(=CC2=C(C=C1)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C12H11NO8S2/c1-6(14)13-9-2-3-11(23(19,20)21)8-4-7(22(16,17)18)5-10(15)12(8)9/h2-5,15H,1H3,(H,13,14)(H,16,17,18)(H,19,20,21)
InChIKey
JLDYJXZCXHXBTL-UHFFFAOYSA-N
Compound name
4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

288
Patents

360.9926 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.99988 172.2
[M+Na]+ 383.98182 179.2
[M-H]- 359.98532 172.1
[M+NH4]+ 379.02642 183.3
[M+K]+ 399.95576 174.6
[M+H-H2O]+ 343.98986 166.8
[M+HCOO]- 405.99080 179.1
[M+CH3COO]- 420.00645 204.2
[M+Na-2H]- 381.96727 177.9
[M]+ 360.99205 176.2
[M]- 360.99315 176.2
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