CID 3033646

Benzamide, n-(2-((((2-methoxyphenyl)amino)thioxomethyl)amino)cyclopentyl)-n-methyl-4-nitro-

Structural Information

Molecular Formula
C21H24N4O4S
SMILES
CN(C1CCCC1NC(=S)NC2=CC=CC=C2OC)C(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H24N4O4S/c1-24(20(26)14-10-12-15(13-11-14)25(27)28)18-8-5-7-16(18)22-21(30)23-17-6-3-4-9-19(17)29-2/h3-4,6,9-13,16,18H,5,7-8H2,1-2H3,(H2,22,23,30)
InChIKey
CSLGFVSTCVWEQO-UHFFFAOYSA-N
Compound name
N-[2-[(2-methoxyphenyl)carbamothioylamino]cyclopentyl]-N-methyl-4-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 199.1
[M+Na]+ 451.14104 199.2
[M-H]- 427.14454 208.9
[M+NH4]+ 446.18564 208.8
[M+K]+ 467.11498 192.0
[M+H-H2O]+ 411.14908 193.9
[M+HCOO]- 473.15002 218.0
[M+CH3COO]- 487.16567 227.7
[M+Na-2H]- 449.12649 199.0
[M]+ 428.15127 196.5
[M]- 428.15237 196.5
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.