CID 15954870

Schembl6815377

Structural Information

Molecular Formula
C19H22ClN3O2S
SMILES
CCCCOC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C)Cl
InChI
InChI=1S/C19H22ClN3O2S/c1-3-4-11-25-18-10-9-16(12-17(18)20)23-19(26)22-15-7-5-14(6-8-15)21-13(2)24/h5-10,12H,3-4,11H2,1-2H3,(H,21,24)(H2,22,23,26)
InChIKey
YXOUMPBNNPLLLD-UHFFFAOYSA-N
Compound name
N-[4-[(4-butoxy-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

391.11212 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.11940 191.9
[M+Na]+ 414.10134 197.0
[M-H]- 390.10484 198.1
[M+NH4]+ 409.14594 203.8
[M+K]+ 430.07528 190.3
[M+H-H2O]+ 374.10938 184.0
[M+HCOO]- 436.11032 206.5
[M+CH3COO]- 450.12597 225.0
[M+Na-2H]- 412.08679 191.6
[M]+ 391.11157 196.1
[M]- 391.11267 196.1
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