CID 2758732

1-dodecyl-3-phenyl-2-thiourea

Structural Information

Molecular Formula
C19H32N2S
SMILES
CCCCCCCCCCCCNC(=S)NC1=CC=CC=C1
InChI
InChI=1S/C19H32N2S/c1-2-3-4-5-6-7-8-9-10-14-17-20-19(22)21-18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3,(H2,20,21,22)
InChIKey
UXXVTHRQMWWTIR-UHFFFAOYSA-N
Compound name
1-dodecyl-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

320.2286 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.23588 180.8
[M+Na]+ 343.21782 182.4
[M-H]- 319.22132 182.3
[M+NH4]+ 338.26242 194.9
[M+K]+ 359.19176 176.6
[M+H-H2O]+ 303.22586 172.3
[M+HCOO]- 365.22680 197.8
[M+CH3COO]- 379.24245 213.6
[M+Na-2H]- 341.20327 180.3
[M]+ 320.22805 183.3
[M]- 320.22915 183.3
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