CID 454584

1,3,6-naphthalenetrisulfonic acid, 8-(acetylamino)-

Structural Information

Molecular Formula
C12H11NO10S3
SMILES
CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C=C2S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C12H11NO10S3/c1-6(14)13-10-4-8(24(15,16)17)2-7-3-9(25(18,19)20)5-11(12(7)10)26(21,22)23/h2-5H,1H3,(H,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)
InChIKey
HUJYUXTZJPLIQJ-UHFFFAOYSA-N
Compound name
8-acetamidonaphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

424.9545 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.96178 186.8
[M+Na]+ 447.94372 191.5
[M-H]- 423.94722 184.6
[M+NH4]+ 442.98832 193.9
[M+K]+ 463.91766 185.7
[M+H-H2O]+ 407.95176 181.1
[M+HCOO]- 469.95270 187.1
[M+CH3COO]- 483.96835 213.0
[M+Na-2H]- 445.92917 195.7
[M]+ 424.95395 190.4
[M]- 424.95505 190.4
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

No patent data available for this compound.