CID 3001756

Thiourea, n,n''-1,2-ethanediylbis[n-[1-(hydroxymethyl)propyl]-n'-methyl-, d-

Structural Information

Molecular Formula
C14H30N4O2S2
SMILES
CCC(CO)N(CCN(C(CC)CO)C(=S)NC)C(=S)NC
InChI
InChI=1S/C14H30N4O2S2/c1-5-11(9-19)17(13(21)15-3)7-8-18(14(22)16-4)12(6-2)10-20/h11-12,19-20H,5-10H2,1-4H3,(H,15,21)(H,16,22)
InChIKey
YFCYKEMGYQWHRC-UHFFFAOYSA-N
Compound name
1-(1-hydroxybutan-2-yl)-1-[2-[1-hydroxybutan-2-yl(methylcarbamothioyl)amino]ethyl]-3-methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.18103 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.18831 184.7
[M+Na]+ 373.17025 183.0
[M-H]- 349.17375 182.3
[M+NH4]+ 368.21485 196.1
[M+K]+ 389.14419 180.4
[M+H-H2O]+ 333.17829 175.8
[M+HCOO]- 395.17923 192.0
[M+CH3COO]- 409.19488 223.8
[M+Na-2H]- 371.15570 178.8
[M]+ 350.18048 185.2
[M]- 350.18158 185.2
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.