CID 203850

15314-72-4

Structural Information

Molecular Formula
C20H29N3O2S
SMILES
C1CCC(CC1)NC(=NC2CCCCC2)SCC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H29N3O2S/c24-23(25)19-13-11-16(12-14-19)15-26-20(21-17-7-3-1-4-8-17)22-18-9-5-2-6-10-18/h11-14,17-18H,1-10,15H2,(H,21,22)
InChIKey
QIDGXBMSXIBGSQ-UHFFFAOYSA-N
Compound name
(4-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 184.2
[M+Na]+ 398.18728 193.1
[M+NH4]+ 393.23188 192.6
[M+K]+ 414.16122 186.2
[M-H]- 374.19078 192.6
[M+Na-2H]- 396.17273 191.4
[M]+ 375.19751 187.9
[M]- 375.19861 187.9
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.