CID 1596258

3,5-bis((4-bromobenzyl)thio)-4-isothiazolecarbonitrile

Structural Information

Molecular Formula
C18H12Br2N2S3
SMILES
C1=CC(=CC=C1CSC2=C(C(=NS2)SCC3=CC=C(C=C3)Br)C#N)Br
InChI
InChI=1S/C18H12Br2N2S3/c19-14-5-1-12(2-6-14)10-23-17-16(9-21)18(25-22-17)24-11-13-3-7-15(20)8-4-13/h1-8H,10-11H2
InChIKey
ISPMELLTMVKJRE-UHFFFAOYSA-N
Compound name
3,5-bis[(4-bromophenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.85294 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.86022 151.0
[M+Na]+ 532.84216 167.4
[M-H]- 508.84566 159.1
[M+NH4]+ 527.88676 164.8
[M+K]+ 548.81610 149.0
[M+H-H2O]+ 492.85020 154.3
[M+HCOO]- 554.85114 158.1
[M+CH3COO]- 568.86679 163.2
[M+Na-2H]- 530.82761 155.1
[M]+ 509.85239 179.9
[M]- 509.85349 179.9
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.