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 191.4
[M+Na]+ 421.13049 191.5
[M-H]- 397.13399 201.1
[M+NH4]+ 416.17509 202.2
[M+K]+ 437.10443 183.7
[M+H-H2O]+ 381.13853 186.3
[M+HCOO]- 443.13947 210.5
[M+CH3COO]- 457.15512 221.5
[M+Na-2H]- 419.11594 191.9
[M]+ 398.14072 186.8
[M]- 398.14182 186.8
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.