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]+ 340.205336 183.7
[M+Na]+ 362.187278 183.5
[M-H]- 338.190784 184.0
[M+NH4]+ 357.231883 195.4
[M+K]+ 378.161218 180.2
[M+H-H2O]+ 322.195320 175.2
[M+HCOO]- 384.196261 198.0
[M+CH3COO]- 398.211911 216.9
[M+Na-2H]- 360.172726 181.3
[M]+ 339.19751142 183.8
[M]- 339.19860858 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.