CID 3032945

1,3-naphthalenedisulfonic acid, 7-(3-(p-(pentyloxy)phenyl)-2-thioureido)-, dipotassium salt

Structural Information

Molecular Formula
C22H24N2O7S3
SMILES
CCCCCOC1=CC=C(C=C1)NC(=S)NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H24N2O7S3/c1-2-3-4-11-31-18-9-7-16(8-10-18)23-22(32)24-17-6-5-15-12-19(33(25,26)27)14-21(20(15)13-17)34(28,29)30/h5-10,12-14H,2-4,11H2,1H3,(H2,23,24,32)(H,25,26,27)(H,28,29,30)
InChIKey
LFAABOYYCJAFNS-UHFFFAOYSA-N
Compound name
7-[(4-pentoxyphenyl)carbamothioylamino]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.0746 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.08188 211.8
[M+Na]+ 547.06382 218.7
[M+NH4]+ 542.10842 215.1
[M+K]+ 563.03776 210.4
[M-H]- 523.06732 212.3
[M+Na-2H]- 545.04927 215.8
[M]+ 524.07405 214.0
[M]- 524.07515 214.0
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.