CID 2797870

218286-84-1

Structural Information

Molecular Formula
C11H17N3S
SMILES
CC(C)NC(=S)NCCC1=CC=NC=C1
InChI
InChI=1S/C11H17N3S/c1-9(2)14-11(15)13-8-5-10-3-6-12-7-4-10/h3-4,6-7,9H,5,8H2,1-2H3,(H2,13,14,15)
InChIKey
OXJKLXTWTNZEKX-UHFFFAOYSA-N
Compound name
1-propan-2-yl-3-(2-pyridin-4-ylethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

223.11432 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.121596 150.9
[M+Na]+ 246.103538 155.9
[M-H]- 222.107044 152.7
[M+NH4]+ 241.148143 167.7
[M+K]+ 262.077478 152.4
[M+H-H2O]+ 206.111580 143.3
[M+HCOO]- 268.112521 168.3
[M+CH3COO]- 282.128171 193.0
[M+Na-2H]- 244.088986 153.4
[M]+ 223.11377142 150.5
[M]- 223.11486858 150.5
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.