CID 6139724

Nsc641817

Structural Information

Molecular Formula
C17H14ClN3O2S
SMILES
C1=CC=C2C(=C1)C(OC2=O)C/C(=N/NC(=S)N)/C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H14ClN3O2S/c18-11-7-5-10(6-8-11)14(20-21-17(19)24)9-15-12-3-1-2-4-13(12)16(22)23-15/h1-8,15H,9H2,(H3,19,21,24)/b20-14-
InChIKey
KQKQPRIUCLJKSG-ZHZULCJRSA-N
Compound name
[(Z)-[1-(4-chlorophenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.04953 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.05681 184.4
[M+Na]+ 382.03875 191.9
[M-H]- 358.04225 193.6
[M+NH4]+ 377.08335 199.5
[M+K]+ 398.01269 186.5
[M+H-H2O]+ 342.04679 177.9
[M+HCOO]- 404.04773 199.2
[M+CH3COO]- 418.06338 218.8
[M+Na-2H]- 380.02420 185.1
[M]+ 359.04898 187.4
[M]- 359.05008 187.4
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.