CID 3059713

77051-92-4

Structural Information

Molecular Formula
C20H21ClN4O3S
SMILES
CN(C1CCCC1NC(=S)NC2=CC=C(C=C2)Cl)C(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H21ClN4O3S/c1-24(19(26)13-5-11-16(12-6-13)25(27)28)18-4-2-3-17(18)23-20(29)22-15-9-7-14(21)8-10-15/h5-12,17-18H,2-4H2,1H3,(H2,22,23,29)
InChIKey
PLFRWHXFYXXILR-UHFFFAOYSA-N
Compound name
N-[2-[(4-chlorophenyl)carbamothioylamino]cyclopentyl]-N-methyl-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.1023 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.10958 201.0
[M+Na]+ 455.09152 202.3
[M-H]- 431.09502 210.7
[M+NH4]+ 450.13612 211.5
[M+K]+ 471.06546 193.3
[M+H-H2O]+ 415.09956 197.2
[M+HCOO]- 477.10050 215.6
[M+CH3COO]- 491.11615 226.1
[M+Na-2H]- 453.07697 200.1
[M]+ 432.10175 199.3
[M]- 432.10285 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.