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]+ 189.141996 146.9
[M+Na]+ 211.123938 150.6
[M-H]- 187.127444 146.1
[M+NH4]+ 206.168543 166.0
[M+K]+ 227.097878 148.7
[M+H-H2O]+ 171.131980 140.7
[M+HCOO]- 233.132921 162.3
[M+CH3COO]- 247.148571 190.1
[M+Na-2H]- 209.109386 144.8
[M]+ 188.13417142 145.8
[M]- 188.13526858 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.