CID 3001758

1-[1-(hydroxymethyl)propyl]-1-[2-[1-(hydroxymethyl)propylamino]ethyl]-3-phenyl-thiourea

Structural Information

Molecular Formula
C17H29N3O2S
SMILES
CCC(CO)NCCN(C(CC)CO)C(=S)NC1=CC=CC=C1
InChI
InChI=1S/C17H29N3O2S/c1-3-14(12-21)18-10-11-20(16(4-2)13-22)17(23)19-15-8-6-5-7-9-15/h5-9,14,16,18,21-22H,3-4,10-13H2,1-2H3,(H,19,23)
InChIKey
QGBNQYFIFXYIHK-UHFFFAOYSA-N
Compound name
1-(1-hydroxybutan-2-yl)-1-[2-(1-hydroxybutan-2-ylamino)ethyl]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.19806 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.20534 183.7
[M+Na]+ 362.18728 183.5
[M-H]- 338.19078 184.0
[M+NH4]+ 357.23188 195.4
[M+K]+ 378.16122 180.2
[M+H-H2O]+ 322.19532 175.2
[M+HCOO]- 384.19626 198.0
[M+CH3COO]- 398.21191 216.9
[M+Na-2H]- 360.17273 181.3
[M]+ 339.19751 183.8
[M]- 339.19861 183.8
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.