CID 3868600

(6-methylheptan-2-yl)thiourea

Structural Information

Molecular Formula
C9H20N2S
SMILES
CC(C)CCCC(C)NC(=S)N
InChI
InChI=1S/C9H20N2S/c1-7(2)5-4-6-8(3)11-9(10)12/h7-8H,4-6H2,1-3H3,(H3,10,11,12)
InChIKey
AUEXUZQBMAFOBJ-UHFFFAOYSA-N
Compound name
6-methylheptan-2-ylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.13472 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.14200 146.9
[M+Na]+ 211.12394 150.6
[M-H]- 187.12744 146.1
[M+NH4]+ 206.16854 166.0
[M+K]+ 227.09788 148.7
[M+H-H2O]+ 171.13198 140.7
[M+HCOO]- 233.13292 162.3
[M+CH3COO]- 247.14857 190.1
[M+Na-2H]- 209.10939 144.8
[M]+ 188.13417 145.8
[M]- 188.13527 145.8
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.