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]+ 397.94496 157.7
[M+Na]+ 419.92690 172.7
[M-H]- 395.93040 166.9
[M+NH4]+ 414.97150 177.4
[M+K]+ 435.90084 157.3
[M+H-H2O]+ 379.93494 159.1
[M+HCOO]- 441.93588 167.8
[M+CH3COO]- 455.95153 171.7
[M+Na-2H]- 417.91235 162.3
[M]+ 396.93713 179.0
[M]- 396.93823 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.