CID 1631927

5-(2-(4-butoxyanilino)-2-oxoethyl)-1-naphthalenesulfinic acid

Structural Information

Molecular Formula
C22H23NO4S
SMILES
CCCCOC1=CC=C(C=C1)NC(=O)CC2=C3C=CC=C(C3=CC=C2)S(=O)O
InChI
InChI=1S/C22H23NO4S/c1-2-3-14-27-18-12-10-17(11-13-18)23-22(24)15-16-6-4-8-20-19(16)7-5-9-21(20)28(25)26/h4-13H,2-3,14-15H2,1H3,(H,23,24)(H,25,26)
InChIKey
AUGAOBNENCYYDF-UHFFFAOYSA-N
Compound name
5-[2-(4-butoxyanilino)-2-oxoethyl]naphthalene-1-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.13477 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.14205 192.0
[M+Na]+ 420.12399 204.3
[M+NH4]+ 415.16859 198.9
[M+K]+ 436.09793 195.1
[M-H]- 396.12749 196.1
[M+Na-2H]- 418.10944 198.6
[M]+ 397.13422 195.3
[M]- 397.13532 195.3
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.