CID 3034183

3-butyl-1-phenylthiourea

Structural Information

Molecular Formula
C11H16N2S
SMILES
CCCCNC(=S)NC1=CC=CC=C1
InChI
InChI=1S/C11H16N2S/c1-2-3-9-12-11(14)13-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,12,13,14)
InChIKey
MXLMUGKRDLWVJZ-UHFFFAOYSA-N
Compound name
1-butyl-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

100
Patents

208.10342 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11070 146.3
[M+Na]+ 231.09264 151.5
[M-H]- 207.09614 149.5
[M+NH4]+ 226.13724 165.1
[M+K]+ 247.06658 147.7
[M+H-H2O]+ 191.10068 139.5
[M+HCOO]- 253.10162 166.0
[M+CH3COO]- 267.11727 189.5
[M+Na-2H]- 229.07809 149.8
[M]+ 208.10287 146.0
[M]- 208.10397 146.0
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