CID 3003873

Nsc187573

Structural Information

Molecular Formula

C₁₂H₂₀N₂S

SMILES

C1C2CC3CC1CC(C2)(C3)CNC(=S)N

InChI

InChI=1S/C12H20N2S/c13-11(15)14-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H3,13,14,15)

InChIKey

OLNMWJVNWXUTLA-UHFFFAOYSA-N

Compound name

1-adamantylmethylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 224.13472 Da
Monoisotopic Mass: 2.5
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]+	225.141996	147.7
[M+Na]+	247.123938	148.5
[M-H]-	223.127444	141.5
[M+NH4]+	242.168543	172.4
[M+K]+	263.097878	145.6
[M+H-H2O]+	207.131980	143.1
[M+HCOO]-	269.132921	150.7
[M+CH3COO]-	283.148571	155.4
[M+Na-2H]-	245.109386	157.5
[M]+	224.13417142	146.8
[M]-	224.13526858	146.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe