CID 3009181

1-allyl-3-[4-(phenoxathiin-2-ylsulfamoyl)phenyl]thiourea

Structural Information

Molecular Formula
C22H19N3O3S3
SMILES
C=CCNC(=S)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)OC4=CC=CC=C4S3
InChI
InChI=1S/C22H19N3O3S3/c1-2-13-23-22(29)24-15-7-10-17(11-8-15)31(26,27)25-16-9-12-19-21(14-16)30-20-6-4-3-5-18(20)28-19/h2-12,14,25H,1,13H2,(H2,23,24,29)
InChIKey
FSHDJDXXYBIYJF-UHFFFAOYSA-N
Compound name
1-[4-(phenoxathiin-2-ylsulfamoyl)phenyl]-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.05887 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.06615 199.0
[M+Na]+ 492.04809 204.4
[M-H]- 468.05159 204.2
[M+NH4]+ 487.09269 206.9
[M+K]+ 508.02203 195.8
[M+H-H2O]+ 452.05613 191.5
[M+HCOO]- 514.05707 203.8
[M+CH3COO]- 528.07272 205.3
[M+Na-2H]- 490.03354 208.0
[M]+ 469.05832 199.5
[M]- 469.05942 199.5
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.