CID 11384766

1-[(3,5-dichlorobenzothiophene-2-carbonyl)amino]-3-(4-methoxyphenyl)thiourea

Structural Information

Molecular Formula
C17H13Cl2N3O2S2
SMILES
COC1=CC=C(C=C1)NC(=S)NNC(=O)C2=C(C3=C(S2)C=CC(=C3)Cl)Cl
InChI
InChI=1S/C17H13Cl2N3O2S2/c1-24-11-5-3-10(4-6-11)20-17(25)22-21-16(23)15-14(19)12-8-9(18)2-7-13(12)26-15/h2-8H,1H3,(H,21,23)(H2,20,22,25)
InChIKey
KQRXNFLNDOVGMA-UHFFFAOYSA-N
Compound name
1-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]-3-(4-methoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.98264 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.98992 191.5
[M+Na]+ 447.97186 201.0
[M-H]- 423.97536 199.3
[M+NH4]+ 443.01646 206.3
[M+K]+ 463.94580 192.9
[M+H-H2O]+ 407.97990 187.2
[M+HCOO]- 469.98084 198.5
[M+CH3COO]- 483.99649 201.4
[M+Na-2H]- 445.95731 192.5
[M]+ 424.98209 199.2
[M]- 424.98319 199.2
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.