CID 11189914

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

Structural Information

Molecular Formula
C16H10Cl2N4O3S2
SMILES
C1=CC=C(C(=C1)NC(=S)NNC(=O)C2=C(C3=C(S2)C=CC(=C3)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C16H10Cl2N4O3S2/c17-8-5-6-12-9(7-8)13(18)14(27-12)15(23)20-21-16(26)19-10-3-1-2-4-11(10)22(24)25/h1-7H,(H,20,23)(H2,19,21,26)
InChIKey
OCDLRXACRDZMLL-UHFFFAOYSA-N
Compound name
1-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.95712 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.96440 191.5
[M+Na]+ 462.94634 197.5
[M-H]- 438.94984 198.2
[M+NH4]+ 457.99094 203.6
[M+K]+ 478.92028 186.0
[M+H-H2O]+ 422.95438 191.0
[M+HCOO]- 484.95532 198.8
[M+CH3COO]- 498.97097 220.4
[M+Na-2H]- 460.93179 195.0
[M]+ 439.95657 194.7
[M]- 439.95767 194.7
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.