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]+ 427.17986 201.1
[M+Na]+ 449.16180 201.9
[M-H]- 425.16530 211.0
[M+NH4]+ 444.20640 211.3
[M+K]+ 465.13574 193.8
[M+H-H2O]+ 409.16984 196.1
[M+HCOO]- 471.17078 219.4
[M+CH3COO]- 485.18643 229.7
[M+Na-2H]- 447.14725 199.4
[M]+ 426.17203 197.9
[M]- 426.17313 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.