CID 3057099

1-(m-bromophenyl)-3-(2,2-diethoxyethyl)-2-thiourea

Structural Information

Molecular Formula
C13H19BrN2O2S
SMILES
CCOC(CNC(=S)NC1=CC(=CC=C1)Br)OCC
InChI
InChI=1S/C13H19BrN2O2S/c1-3-17-12(18-4-2)9-15-13(19)16-11-7-5-6-10(14)8-11/h5-8,12H,3-4,9H2,1-2H3,(H2,15,16,19)
InChIKey
MXRIEKOPJRWYRS-UHFFFAOYSA-N
Compound name
1-(3-bromophenyl)-3-(2,2-diethoxyethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.03506 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.04234 160.3
[M+Na]+ 369.02428 160.1
[M+NH4]+ 364.06888 163.8
[M+K]+ 384.99822 159.4
[M-H]- 345.02778 160.9
[M+Na-2H]- 367.00973 162.3
[M]+ 346.03451 159.4
[M]- 346.03561 159.4
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

No patent data available for this compound.