CID 3032906

1-naphthalenesulfonic acid, 4-(3-(p-butoxyphenyl)-2-thioureido)-, sodium salt

Structural Information

Molecular Formula
C21H22N2O4S2
SMILES
CCCCOC1=CC=C(C=C1)NC(=S)NC2=CC=C(C3=CC=CC=C32)S(=O)(=O)O
InChI
InChI=1S/C21H22N2O4S2/c1-2-3-14-27-16-10-8-15(9-11-16)22-21(28)23-19-12-13-20(29(24,25)26)18-7-5-4-6-17(18)19/h4-13H,2-3,14H2,1H3,(H2,22,23,28)(H,24,25,26)
InChIKey
UZORYXXGBCQBPK-UHFFFAOYSA-N
Compound name
4-[(4-butoxyphenyl)carbamothioylamino]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.1021 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.10938 195.3
[M+Na]+ 453.09132 205.7
[M+NH4]+ 448.13592 201.6
[M+K]+ 469.06526 195.8
[M-H]- 429.09482 199.0
[M+Na-2H]- 451.07677 201.8
[M]+ 430.10155 198.6
[M]- 430.10265 198.6
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.