CID 3033638

N-methyl-2-nitro-n-(2-(((phenylamino)thioxomethyl)amino)cyclopentyl)benzamide

Structural Information

Molecular Formula
C20H22N4O3S
SMILES
CN(C1CCCC1NC(=S)NC2=CC=CC=C2)C(=O)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C20H22N4O3S/c1-23(19(25)15-10-5-6-12-17(15)24(26)27)18-13-7-11-16(18)22-20(28)21-14-8-3-2-4-9-14/h2-6,8-10,12,16,18H,7,11,13H2,1H3,(H2,21,22,28)
InChIKey
DEEOOFUPMUBSLN-UHFFFAOYSA-N
Compound name
N-methyl-2-nitro-N-[2-(phenylcarbamothioylamino)cyclopentyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.14127 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.14855 188.8
[M+Na]+ 421.13049 197.1
[M+NH4]+ 416.17509 195.4
[M+K]+ 437.10443 194.2
[M-H]- 397.13399 196.1
[M+Na-2H]- 419.11594 195.9
[M]+ 398.14072 191.9
[M]- 398.14182 191.9
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.