CID 3032942

1,5-naphthalenedisulfonic acid, 3-(3-(p-butoxyphenyl)-2-thioureido)-, disodium salt

Structural Information

Molecular Formula
C21H22N2O7S3
SMILES
CCCCOC1=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/C21H22N2O7S3/c1-2-3-10-30-17-8-6-15(7-9-17)22-21(31)23-16-5-4-14-11-18(32(24,25)26)13-20(19(14)12-16)33(27,28)29/h4-9,11-13H,2-3,10H2,1H3,(H2,22,23,31)(H,24,25,26)(H,27,28,29)
InChIKey
RRCSIOBMAHVUJG-UHFFFAOYSA-N
Compound name
7-[(4-butoxyphenyl)carbamothioylamino]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.05893 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.06621 208.2
[M+Na]+ 533.04815 215.3
[M+NH4]+ 528.09275 211.6
[M+K]+ 549.02209 207.2
[M-H]- 509.05165 208.7
[M+Na-2H]- 531.03360 212.3
[M]+ 510.05838 210.4
[M]- 510.05948 210.4
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.