CID 11338830

1-[(3,5-dichlorobenzothiophene-2-carbonyl)amino]-3-(p-tolyl)thiourea

Structural Information

Molecular Formula
C17H13Cl2N3OS2
SMILES
CC1=CC=C(C=C1)NC(=S)NNC(=O)C2=C(C3=C(S2)C=CC(=C3)Cl)Cl
InChI
InChI=1S/C17H13Cl2N3OS2/c1-9-2-5-11(6-3-9)20-17(24)22-21-16(23)15-14(19)12-8-10(18)4-7-13(12)25-15/h2-8H,1H3,(H,21,23)(H2,20,22,24)
InChIKey
QVBOQORRDXDTTM-UHFFFAOYSA-N
Compound name
1-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]-3-(4-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.9877 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.99498 189.0
[M+Na]+ 431.97692 198.8
[M-H]- 407.98042 196.7
[M+NH4]+ 427.02152 204.5
[M+K]+ 447.95086 190.0
[M+H-H2O]+ 391.98496 184.7
[M+HCOO]- 453.98590 195.7
[M+CH3COO]- 468.00155 199.0
[M+Na-2H]- 429.96237 189.6
[M]+ 408.98715 195.3
[M]- 408.98825 195.3
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.