CID 3038261

22938-55-2

Structural Information

Molecular Formula
C18H22N2O5S2
SMILES
CCCCOC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)OC)S(=O)(=O)O
InChI
InChI=1S/C18H22N2O5S2/c1-3-4-11-25-15-8-5-13(6-9-15)19-18(26)20-14-7-10-16(24-2)17(12-14)27(21,22)23/h5-10,12H,3-4,11H2,1-2H3,(H2,19,20,26)(H,21,22,23)
InChIKey
UKNTVRDTWPHGQA-UHFFFAOYSA-N
Compound name
5-[(4-butoxyphenyl)carbamothioylamino]-2-methoxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.09702 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.10430 192.4
[M+Na]+ 433.08624 197.0
[M-H]- 409.08974 196.4
[M+NH4]+ 428.13084 201.9
[M+K]+ 449.06018 190.8
[M+H-H2O]+ 393.09428 183.9
[M+HCOO]- 455.09522 203.7
[M+CH3COO]- 469.11087 221.2
[M+Na-2H]- 431.07169 193.9
[M]+ 410.09647 196.9
[M]- 410.09757 196.9
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.