CID 109711

1,5-naphthalenedisulfonic acid, 3-(acetylamino)-

Structural Information

Molecular Formula
C12H11NO7S2
SMILES
CC(=O)NC1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C12H11NO7S2/c1-7(14)13-8-5-10-9(12(6-8)22(18,19)20)3-2-4-11(10)21(15,16)17/h2-6H,1H3,(H,13,14)(H,15,16,17)(H,18,19,20)
InChIKey
MVPUPRCGSNHKTN-UHFFFAOYSA-N
Compound name
3-acetamidonaphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

24
Patents

344.99768 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.004956 170.3
[M+Na]+ 367.986898 177.7
[M-H]- 343.990404 171.5
[M+NH4]+ 363.031503 182.8
[M+K]+ 383.960838 173.0
[M+H-H2O]+ 327.994940 164.7
[M+HCOO]- 389.995881 178.6
[M+CH3COO]- 404.011531 202.4
[M+Na-2H]- 365.972346 176.4
[M]+ 344.99713142 174.4
[M]- 344.99822858 174.4
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