CID 15954885

Schembl6814683

Structural Information

Molecular Formula
C21H25ClN4OS
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)NC3CCCCC3)Cl
InChI
InChI=1S/C21H25ClN4OS/c1-14(27)23-16-7-9-17(10-8-16)25-21(28)26-18-11-12-20(19(22)13-18)24-15-5-3-2-4-6-15/h7-13,15,24H,2-6H2,1H3,(H,23,27)(H2,25,26,28)
InChIKey
DUBVMDIQCJKJPE-UHFFFAOYSA-N
Compound name
N-[4-[[3-chloro-4-(cyclohexylamino)phenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

416.14377 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.15105 196.1
[M+Na]+ 439.13299 198.2
[M-H]- 415.13649 204.0
[M+NH4]+ 434.17759 206.0
[M+K]+ 455.10693 190.9
[M+H-H2O]+ 399.14103 187.5
[M+HCOO]- 461.14197 208.1
[M+CH3COO]- 475.15762 231.1
[M+Na-2H]- 437.11844 195.8
[M]+ 416.14322 192.8
[M]- 416.14432 192.8
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