CID 3001090

149486-41-9

Structural Information

Molecular Formula
C13H14BrN3OS2
SMILES
COC1=C(C=C(C=C1)Br)CCNC(=S)NC2=NC=CS2
InChI
InChI=1S/C13H14BrN3OS2/c1-18-11-3-2-10(14)8-9(11)4-5-15-12(19)17-13-16-6-7-20-13/h2-3,6-8H,4-5H2,1H3,(H2,15,16,17,19)
InChIKey
DCXXRUXBIXIQKD-UHFFFAOYSA-N
Compound name
1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

370.97617 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.98345 158.4
[M+Na]+ 393.96539 169.9
[M-H]- 369.96889 166.4
[M+NH4]+ 389.00999 175.7
[M+K]+ 409.93933 155.3
[M+H-H2O]+ 353.97343 157.0
[M+HCOO]- 415.97437 171.6
[M+CH3COO]- 429.99002 210.8
[M+Na-2H]- 391.95084 161.5
[M]+ 370.97562 179.3
[M]- 370.97672 179.3
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