CID 15954875

Schembl6815465

Structural Information

Molecular Formula
C21H27ClN4OS
SMILES
CCCN(CCC)C1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C)Cl
InChI
InChI=1S/C21H27ClN4OS/c1-4-12-26(13-5-2)20-11-10-18(14-19(20)22)25-21(28)24-17-8-6-16(7-9-17)23-15(3)27/h6-11,14H,4-5,12-13H2,1-3H3,(H,23,27)(H2,24,25,28)
InChIKey
LZAQKUNWKGNVOE-UHFFFAOYSA-N
Compound name
N-[4-[[3-chloro-4-(dipropylamino)phenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

418.15942 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.16670 202.2
[M+Na]+ 441.14864 205.8
[M-H]- 417.15214 209.3
[M+NH4]+ 436.19324 213.3
[M+K]+ 457.12258 199.6
[M+H-H2O]+ 401.15668 193.5
[M+HCOO]- 463.15762 217.3
[M+CH3COO]- 477.17327 237.1
[M+Na-2H]- 439.13409 200.6
[M]+ 418.15887 206.3
[M]- 418.15997 206.3
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.