CID 15954933

Schembl6815388

Structural Information

Molecular Formula
C17H18ClN3O2S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)CCO)Cl
InChI
InChI=1S/C17H18ClN3O2S/c1-11(23)19-13-4-6-14(7-5-13)20-17(24)21-15-3-2-12(8-9-22)16(18)10-15/h2-7,10,22H,8-9H2,1H3,(H,19,23)(H2,20,21,24)
InChIKey
MDZCAGYLVWARNM-UHFFFAOYSA-N
Compound name
N-[4-[[3-chloro-4-(2-hydroxyethyl)phenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

363.0808 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.08808 182.7
[M+Na]+ 386.07002 188.3
[M-H]- 362.07352 187.9
[M+NH4]+ 381.11462 195.1
[M+K]+ 402.04396 181.2
[M+H-H2O]+ 346.07806 175.6
[M+HCOO]- 408.07900 196.5
[M+CH3COO]- 422.09465 216.9
[M+Na-2H]- 384.05547 183.0
[M]+ 363.08025 184.4
[M]- 363.08135 184.4
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

patents stripe