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 214.8
[M+Na]+ 547.06382 217.7
[M-H]- 523.06732 215.9
[M+NH4]+ 542.10842 219.0
[M+K]+ 563.03776 209.4
[M+H-H2O]+ 507.07186 206.8
[M+HCOO]- 569.07280 216.7
[M+CH3COO]- 583.08845 237.6
[M+Na-2H]- 545.04927 221.3
[M]+ 524.07405 218.2
[M]- 524.07515 218.2
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.