CID 482978

7-[1-(4-fluorophenyl)ethylcarbamoylamino]-4-hydroxy-naphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C19H17FN2O5S
SMILES
CC(C1=CC=C(C=C1)F)NC(=O)NC2=CC3=CC(=CC(=C3C=C2)O)S(=O)(=O)O
InChI
InChI=1S/C19H17FN2O5S/c1-11(12-2-4-14(20)5-3-12)21-19(24)22-15-6-7-17-13(8-15)9-16(10-18(17)23)28(25,26)27/h2-11,23H,1H3,(H2,21,22,24)(H,25,26,27)
InChIKey
VSATYQUZTINMAU-UHFFFAOYSA-N
Compound name
7-[1-(4-fluorophenyl)ethylcarbamoylamino]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.08423 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.09151 187.9
[M+Na]+ 427.07345 194.0
[M-H]- 403.07695 191.5
[M+NH4]+ 422.11805 197.8
[M+K]+ 443.04739 189.1
[M+H-H2O]+ 387.08149 179.4
[M+HCOO]- 449.08243 200.8
[M+CH3COO]- 463.09808 221.0
[M+Na-2H]- 425.05890 191.1
[M]+ 404.08368 188.5
[M]- 404.08478 188.5
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.