CID 15954864

Schembl6816833

Structural Information

Molecular Formula
C19H22ClN3O2S
SMILES
CCC(C)OC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C)Cl
InChI
InChI=1S/C19H22ClN3O2S/c1-4-12(2)25-18-10-9-16(11-17(18)20)23-19(26)22-15-7-5-14(6-8-15)21-13(3)24/h5-12H,4H2,1-3H3,(H,21,24)(H2,22,23,26)
InChIKey
KXRPODARNOZDIC-UHFFFAOYSA-N
Compound name
N-[4-[(4-butan-2-yloxy-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

391.11212 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.11940 192.1
[M+Na]+ 414.10134 196.9
[M-H]- 390.10484 198.4
[M+NH4]+ 409.14594 203.9
[M+K]+ 430.07528 190.8
[M+H-H2O]+ 374.10938 184.4
[M+HCOO]- 436.11032 205.7
[M+CH3COO]- 450.12597 225.9
[M+Na-2H]- 412.08679 190.7
[M]+ 391.11157 195.8
[M]- 391.11267 195.8
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