CID 80976

6483-83-6

Structural Information

Molecular Formula
C19H17N3O6S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=O)NC2=CC3=CC(=CC(=C3C=C2)O)S(=O)(=O)O
InChI
InChI=1S/C19H17N3O6S/c1-11(23)20-13-2-4-14(5-3-13)21-19(25)22-15-6-7-17-12(8-15)9-16(10-18(17)24)29(26,27)28/h2-10,24H,1H3,(H,20,23)(H2,21,22,25)(H,26,27,28)
InChIKey
ZVUFRADFUYQPMB-UHFFFAOYSA-N
Compound name
7-[(4-acetamidophenyl)carbamoylamino]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.0838 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.091076 190.0
[M+Na]+ 438.073018 195.0
[M-H]- 414.076524 194.7
[M+NH4]+ 433.117623 198.9
[M+K]+ 454.046958 191.0
[M+H-H2O]+ 398.081060 181.9
[M+HCOO]- 460.082001 205.2
[M+CH3COO]- 474.097651 225.1
[M+Na-2H]- 436.058466 194.9
[M]+ 415.08325142 191.4
[M]- 415.08434858 191.4
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.