CID 3057100

1-(m-bromophenyl)-3-(2-(diethylamino)ethyl)-2-thiourea

Structural Information

Molecular Formula
C13H20BrN3S
SMILES
CCN(CC)CCNC(=S)NC1=CC(=CC=C1)Br
InChI
InChI=1S/C13H20BrN3S/c1-3-17(4-2)9-8-15-13(18)16-12-7-5-6-11(14)10-12/h5-7,10H,3-4,8-9H2,1-2H3,(H2,15,16,18)
InChIKey
BGWCRFMMMJSQCX-UHFFFAOYSA-N
Compound name
1-(3-bromophenyl)-3-[2-(diethylamino)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.05612 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.06340 161.5
[M+Na]+ 352.04534 169.1
[M-H]- 328.04884 168.0
[M+NH4]+ 347.08994 179.4
[M+K]+ 368.01928 156.1
[M+H-H2O]+ 312.05338 158.4
[M+HCOO]- 374.05432 179.2
[M+CH3COO]- 388.06997 213.4
[M+Na-2H]- 350.03079 164.7
[M]+ 329.05557 180.9
[M]- 329.05667 180.9
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.