CID 3033643

N-(2-((((2-methoxyphenyl)amino)thioxomethyl)amino)cyclopentyl)-n-methyl-2-nitrobenzamide

Structural Information

Molecular Formula
C21H24N4O4S
SMILES
CN(C1CCCC1NC(=S)NC2=CC=CC=C2OC)C(=O)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C21H24N4O4S/c1-24(20(26)14-8-3-5-11-17(14)25(27)28)18-12-7-10-15(18)22-21(30)23-16-9-4-6-13-19(16)29-2/h3-6,8-9,11,13,15,18H,7,10,12H2,1-2H3,(H2,22,23,30)
InChIKey
KIDCCPZUVSNWLV-UHFFFAOYSA-N
Compound name
N-[2-[(2-methoxyphenyl)carbamothioylamino]cyclopentyl]-N-methyl-2-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.15182 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.15910 196.4
[M+Na]+ 451.14104 204.2
[M+NH4]+ 446.18564 202.1
[M+K]+ 467.11498 201.9
[M-H]- 427.14454 203.2
[M+Na-2H]- 449.12649 202.6
[M]+ 428.15127 199.3
[M]- 428.15237 199.3
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.