CID 454576

2,7-naphthalenedisulfonic acid, 4-(acetylamino)-5-(acetyloxy)-, disodium salt

Structural Information

Molecular Formula
C14H13NO9S2
SMILES
CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C=C2OC(=O)C)S(=O)(=O)O
InChI
InChI=1S/C14H13NO9S2/c1-7(16)15-12-5-10(25(18,19)20)3-9-4-11(26(21,22)23)6-13(14(9)12)24-8(2)17/h3-6H,1-2H3,(H,15,16)(H,18,19,20)(H,21,22,23)
InChIKey
FBZQMQAHEDKOQX-UHFFFAOYSA-N
Compound name
4-acetamido-5-acetyloxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

403.00317 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.01045 185.0
[M+Na]+ 425.99239 191.5
[M+NH4]+ 421.03699 187.2
[M+K]+ 441.96633 188.2
[M-H]- 401.99589 181.2
[M+Na-2H]- 423.97784 185.6
[M]+ 403.00262 185.2
[M]- 403.00372 185.2
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