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 211.3
[M+Na]+ 533.04815 214.6
[M-H]- 509.05165 212.5
[M+NH4]+ 528.09275 216.0
[M+K]+ 549.02209 206.4
[M+H-H2O]+ 493.05619 203.4
[M+HCOO]- 555.05713 213.4
[M+CH3COO]- 569.07278 234.9
[M+Na-2H]- 531.03360 218.1
[M]+ 510.05838 214.3
[M]- 510.05948 214.3
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.