CID 3000718

1,3-dihexadecyl-2-thiourea

Structural Information

Molecular Formula
C33H68N2S
SMILES
CCCCCCCCCCCCCCCCNC(=S)NCCCCCCCCCCCCCCCC
InChI
InChI=1S/C33H68N2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-33(36)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H2,34,35,36)
InChIKey
AMZQAMADELMUOH-UHFFFAOYSA-N
Compound name
1,3-dihexadecylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

524.5103 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.51758 243.6
[M+Na]+ 547.49952 237.8
[M-H]- 523.50302 238.4
[M+NH4]+ 542.54412 267.4
[M+K]+ 563.47346 229.4
[M+H-H2O]+ 507.50756 233.0
[M+HCOO]- 569.50850 275.6
[M+CH3COO]- 583.52415 259.0
[M+Na-2H]- 545.48497 234.0
[M]+ 524.50975 253.8
[M]- 524.51085 253.8
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

patents stripe