CID 3018000

Einecs 274-493-8

Structural Information

Molecular Formula
C17H14N2O8S2
SMILES
C1=CC(=CC(=C1)N)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C17H14N2O8S2/c18-10-3-1-2-9(6-10)17(21)19-13-4-5-15(29(25,26)27)12-7-11(28(22,23)24)8-14(20)16(12)13/h1-8,20H,18H2,(H,19,21)(H,22,23,24)(H,25,26,27)
InChIKey
GXAGGOUUTLWTGU-UHFFFAOYSA-N
Compound name
4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

35
Patents

438.01917 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.026446 191.8
[M+Na]+ 461.008388 197.6
[M-H]- 437.011894 194.0
[M+NH4]+ 456.052993 198.8
[M+K]+ 476.982328 192.2
[M+H-H2O]+ 421.016430 184.8
[M+HCOO]- 483.017371 198.8
[M+CH3COO]- 497.033021 222.0
[M+Na-2H]- 458.993836 198.0
[M]+ 438.01862142 193.9
[M]- 438.01971858 193.9
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

patents stripe