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 164.3
[M+Na]+ 369.02428 172.0
[M-H]- 345.02778 169.6
[M+NH4]+ 364.06888 181.1
[M+K]+ 384.99822 159.5
[M+H-H2O]+ 329.03232 161.8
[M+HCOO]- 391.03326 180.3
[M+CH3COO]- 405.04891 210.1
[M+Na-2H]- 367.00973 166.9
[M]+ 346.03451 185.4
[M]- 346.03561 185.4
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.