CID 3005544

Schembl6963862

Structural Information

Molecular Formula

C₁₆H₁₈FN₃S₂

SMILES

C1CCC(=CC1)CCNC(=S)NC2=NC3=C(S2)C=C(C=C3)F

InChI

InChI=1S/C16H18FN3S2/c17-12-6-7-13-14(10-12)22-16(19-13)20-15(21)18-9-8-11-4-2-1-3-5-11/h4,6-7,10H,1-3,5,8-9H2,(H2,18,19,20,21)

InChIKey

JPEMDXDORRFKHW-UHFFFAOYSA-N

Compound name

1-[2-(cyclohexen-1-yl)ethyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 335.09262 Da
Monoisotopic Mass: 4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	336.09990	169.3
[M+Na]+	358.08184	176.8
[M-H]-	334.08534	173.6
[M+NH4]+	353.12644	185.0
[M+K]+	374.05578	169.3
[M+H-H2O]+	318.08988	161.4
[M+HCOO]-	380.09082	180.7
[M+CH3COO]-	394.10647	179.1
[M+Na-2H]-	356.06729	170.4
[M]+	335.09207	168.7
[M]-	335.09317	168.7

Literature stripe

literature stripe

Patent stripe

patents stripe