CID 3003361

1-(1,3-benzothiazol-2-yl)-3-[2-(5-bromo-2-thienyl)ethyl]thiourea

Structural Information

Molecular Formula
C14H12BrN3S3
SMILES
C1=CC=C2C(=C1)N=C(S2)NC(=S)NCCC3=CC=C(S3)Br
InChI
InChI=1S/C14H12BrN3S3/c15-12-6-5-9(20-12)7-8-16-13(19)18-14-17-10-3-1-2-4-11(10)21-14/h1-6H,7-8H2,(H2,16,17,18,19)
InChIKey
MKEMZCTTWMXAQO-UHFFFAOYSA-N
Compound name
1-(1,3-benzothiazol-2-yl)-3-[2-(5-bromothiophen-2-yl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.93768 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.944956 157.7
[M+Na]+ 419.926898 172.7
[M-H]- 395.930404 166.9
[M+NH4]+ 414.971503 177.4
[M+K]+ 435.900838 157.3
[M+H-H2O]+ 379.934940 159.1
[M+HCOO]- 441.935881 167.8
[M+CH3COO]- 455.951531 171.7
[M+Na-2H]- 417.912346 162.3
[M]+ 396.93713142 179.0
[M]- 396.93822858 179.0
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.