CID 3033640

N-methyl-n-(2-((((4-methylphenyl)amino)thioxomethyl)amino)cyclopentyl)-2-nitrobenzamide

Structural Information

Molecular Formula
C21H24N4O3S
SMILES
CC1=CC=C(C=C1)NC(=S)NC2CCCC2N(C)C(=O)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C21H24N4O3S/c1-14-10-12-15(13-11-14)22-21(29)23-17-7-5-9-19(17)24(2)20(26)16-6-3-4-8-18(16)25(27)28/h3-4,6,8,10-13,17,19H,5,7,9H2,1-2H3,(H2,22,23,29)
InChIKey
QJLYGOBFQQPLTL-UHFFFAOYSA-N
Compound name
N-methyl-N-[2-[(4-methylphenyl)carbamothioylamino]cyclopentyl]-2-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.15692 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.16420 193.7
[M+Na]+ 435.14614 202.1
[M+NH4]+ 430.19074 200.1
[M+K]+ 451.12008 199.2
[M-H]- 411.14964 201.0
[M+Na-2H]- 433.13159 200.3
[M]+ 412.15637 196.9
[M]- 412.15747 196.9
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.