CID 3000571

N-[4-[(cyclohexylcarbamothioylamino)carbamoyl]phenyl]benzamide

Structural Information

Molecular Formula
C21H24N4O2S
SMILES
C1CCC(CC1)NC(=S)NNC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H24N4O2S/c26-19(15-7-3-1-4-8-15)22-18-13-11-16(12-14-18)20(27)24-25-21(28)23-17-9-5-2-6-10-17/h1,3-4,7-8,11-14,17H,2,5-6,9-10H2,(H,22,26)(H,24,27)(H2,23,25,28)
InChIKey
GJMQFQBDFCDHCP-UHFFFAOYSA-N
Compound name
N-[4-[(cyclohexylcarbamothioylamino)carbamoyl]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.162 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.16928 190.2
[M+Na]+ 419.15122 189.6
[M-H]- 395.15472 197.5
[M+NH4]+ 414.19582 199.2
[M+K]+ 435.12516 184.5
[M+H-H2O]+ 379.15926 180.3
[M+HCOO]- 441.16020 206.1
[M+CH3COO]- 455.17585 226.4
[M+Na-2H]- 417.13667 191.1
[M]+ 396.16145 183.4
[M]- 396.16255 183.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.