CID 3033639

77051-81-1

Structural Information

Molecular Formula
C21H24N4O3S
SMILES
CC1=CC=CC=C1NC(=S)NC2CCCC2N(C)C(=O)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C21H24N4O3S/c1-14-8-3-5-10-16(14)22-21(29)23-17-11-7-13-19(17)24(2)20(26)15-9-4-6-12-18(15)25(27)28/h3-6,8-10,12,17,19H,7,11,13H2,1-2H3,(H2,22,23,29)
InChIKey
HVCHKGBTVIVBRD-UHFFFAOYSA-N
Compound name
N-methyl-N-[2-[(2-methylphenyl)carbamothioylamino]cyclopentyl]-2-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.15692 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.16420 196.3
[M+Na]+ 435.14614 196.7
[M-H]- 411.14964 206.1
[M+NH4]+ 430.19074 206.8
[M+K]+ 451.12008 188.8
[M+H-H2O]+ 395.15418 191.3
[M+HCOO]- 457.15512 215.0
[M+CH3COO]- 471.17077 225.6
[M+Na-2H]- 433.13159 195.7
[M]+ 412.15637 192.4
[M]- 412.15747 192.4
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.