CID 15954872

Schembl6816231

Structural Information

Molecular Formula
C17H18ClN3O2S
SMILES
CCOC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C)Cl
InChI
InChI=1S/C17H18ClN3O2S/c1-3-23-16-9-8-14(10-15(16)18)21-17(24)20-13-6-4-12(5-7-13)19-11(2)22/h4-10H,3H2,1-2H3,(H,19,22)(H2,20,21,24)
InChIKey
TYPWYVOJLXJYFC-UHFFFAOYSA-N
Compound name
N-[4-[(3-chloro-4-ethoxyphenyl)carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

363.0808 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.08808 183.3
[M+Na]+ 386.07002 189.4
[M-H]- 362.07352 189.9
[M+NH4]+ 381.11462 196.5
[M+K]+ 402.04396 183.1
[M+H-H2O]+ 346.07806 175.9
[M+HCOO]- 408.07900 198.6
[M+CH3COO]- 422.09465 219.1
[M+Na-2H]- 384.05547 183.9
[M]+ 363.08025 186.9
[M]- 363.08135 186.9
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

patents stripe