CID 9578749

(+/-)-3-menthone arylthiosemicarbazone deriv

Structural Information

Molecular Formula
C18H27N3S
SMILES
CC1CCC(/C(=N/NC(=S)NC2=CC=C(C=C2)C)/C1)C(C)C
InChI
InChI=1S/C18H27N3S/c1-12(2)16-10-7-14(4)11-17(16)20-21-18(22)19-15-8-5-13(3)6-9-15/h5-6,8-9,12,14,16H,7,10-11H2,1-4H3,(H2,19,21,22)/b20-17+
InChIKey
QJPNRCDWBYCUQW-LVZFUZTISA-N
Compound name
1-(4-methylphenyl)-3-[(E)-(5-methyl-2-propan-2-ylcyclohexylidene)amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.19257 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.19985 177.2
[M+Na]+ 340.18179 180.0
[M-H]- 316.18529 183.9
[M+NH4]+ 335.22639 192.0
[M+K]+ 356.15573 175.3
[M+H-H2O]+ 300.18983 168.8
[M+HCOO]- 362.19077 193.3
[M+CH3COO]- 376.20642 217.7
[M+Na-2H]- 338.16724 175.1
[M]+ 317.19202 173.7
[M]- 317.19312 173.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.