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

literature stripe

Patent stripe

patents stripe