CID 3033641

77051-83-3

Structural Information

Molecular Formula
C22H26N4O3S
SMILES
CC1=CC(=C(C=C1)C)NC(=S)NC2CCCC2N(C)C(=O)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C22H26N4O3S/c1-14-11-12-15(2)18(13-14)24-22(30)23-17-8-6-10-20(17)25(3)21(27)16-7-4-5-9-19(16)26(28)29/h4-5,7,9,11-13,17,20H,6,8,10H2,1-3H3,(H2,23,24,30)
InChIKey
UNAYBYGANCBBKF-UHFFFAOYSA-N
Compound name
N-[2-[(2,5-dimethylphenyl)carbamothioylamino]cyclopentyl]-N-methyl-2-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.17258 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.179856 201.1
[M+Na]+ 449.161798 201.9
[M-H]- 425.165304 211.0
[M+NH4]+ 444.206403 211.3
[M+K]+ 465.135738 193.8
[M+H-H2O]+ 409.169840 196.1
[M+HCOO]- 471.170781 219.4
[M+CH3COO]- 485.186431 229.7
[M+Na-2H]- 447.147246 199.4
[M]+ 426.17203142 197.9
[M]- 426.17312858 197.9
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.