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]+ 376.205336 186.1
[M+Na]+ 398.187278 183.1
[M-H]- 374.190784 193.4
[M+NH4]+ 393.231883 196.1
[M+K]+ 414.161218 174.6
[M+H-H2O]+ 358.195320 180.5
[M+HCOO]- 420.196261 199.7
[M+CH3COO]- 434.211911 214.6
[M+Na-2H]- 396.172726 186.7
[M]+ 375.19751142 176.1
[M]- 375.19860858 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.