CID 3033642

N-(2-((((3,5-dimethylphenyl)amino)thioxomethyl)amino)cyclopentyl)-n-methyl-2-nitrobenzamide

Structural Information

Molecular Formula
C22H26N4O3S
SMILES
CC1=CC(=CC(=C1)NC(=S)NC2CCCC2N(C)C(=O)C3=CC=CC=C3[N+](=O)[O-])C
InChI
InChI=1S/C22H26N4O3S/c1-14-11-15(2)13-16(12-14)23-22(30)24-18-8-6-10-20(18)25(3)21(27)17-7-4-5-9-19(17)26(28)29/h4-5,7,9,11-13,18,20H,6,8,10H2,1-3H3,(H2,23,24,30)
InChIKey
RQNPKHVVALTJHZ-UHFFFAOYSA-N
Compound name
N-[2-[(3,5-dimethylphenyl)carbamothioylamino]cyclopentyl]-N-methyl-2-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.17258 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.17986 198.6
[M+Na]+ 449.16180 207.1
[M+NH4]+ 444.20640 204.8
[M+K]+ 465.13574 204.2
[M-H]- 425.16530 206.0
[M+Na-2H]- 447.14725 204.7
[M]+ 426.17203 201.8
[M]- 426.17313 201.8
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

No patent data available for this compound.