CID 5277352

(4-pentoxyphenyl)thiourea

Structural Information

Molecular Formula
C12H18N2OS
SMILES
CCCCCOC1=CC=C(C=C1)NC(=S)N
InChI
InChI=1S/C12H18N2OS/c1-2-3-4-9-15-11-7-5-10(6-8-11)14-12(13)16/h5-8H,2-4,9H2,1H3,(H3,13,14,16)
InChIKey
CDHAWWZFIVSHCQ-UHFFFAOYSA-N
Compound name
(4-pentoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

238.11398 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.12126 154.2
[M+Na]+ 261.10320 159.6
[M-H]- 237.10670 156.9
[M+NH4]+ 256.14780 171.6
[M+K]+ 277.07714 155.6
[M+H-H2O]+ 221.11124 147.1
[M+HCOO]- 283.11218 173.0
[M+CH3COO]- 297.12783 195.8
[M+Na-2H]- 259.08865 155.5
[M]+ 238.11343 155.1
[M]- 238.11453 155.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe