CID 203820

Pseudourea, 2-(3-nitrobenzyl)-1,3-dicyclohexyl-2-thio-, hydrochloride

Structural Information

Molecular Formula
C20H29N3O2S
SMILES
C1CCC(CC1)NC(=NC2CCCCC2)SCC3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H29N3O2S/c24-23(25)19-13-7-8-16(14-19)15-26-20(21-17-9-3-1-4-10-17)22-18-11-5-2-6-12-18/h7-8,13-14,17-18H,1-6,9-12,15H2,(H,21,22)
InChIKey
LMPHLUYKUACEIG-UHFFFAOYSA-N
Compound name
(3-nitrophenyl)methyl N,N'-dicyclohexylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.19806 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.20534 186.1
[M+Na]+ 398.18728 183.1
[M-H]- 374.19078 193.4
[M+NH4]+ 393.23188 196.1
[M+K]+ 414.16122 174.6
[M+H-H2O]+ 358.19532 180.5
[M+HCOO]- 420.19626 199.7
[M+CH3COO]- 434.21191 214.6
[M+Na-2H]- 396.17273 186.7
[M]+ 375.19751 176.1
[M]- 375.19861 176.1
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.