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 192.5
[M+Na]+ 420.12399 197.6
[M-H]- 396.12749 198.0
[M+NH4]+ 415.16859 203.7
[M+K]+ 436.09793 192.2
[M+H-H2O]+ 380.13203 183.8
[M+HCOO]- 442.13297 207.3
[M+CH3COO]- 456.14862 221.1
[M+Na-2H]- 418.10944 193.5
[M]+ 397.13422 196.9
[M]- 397.13532 196.9
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

No patent data available for this compound.