CID 64955

134-34-9

Structural Information

Molecular Formula
C12H11NO8S2
SMILES
CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C=C2O)S(=O)(=O)O
InChI
InChI=1S/C12H11NO8S2/c1-6(14)13-10-4-8(22(16,17)18)2-7-3-9(23(19,20)21)5-11(15)12(7)10/h2-5,15H,1H3,(H,13,14)(H,16,17,18)(H,19,20,21)
InChIKey
DACUJXBUANTBKE-UHFFFAOYSA-N
Compound name
4-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

602
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

literature stripe

Patent stripe

patents stripe