CID 5271973

3-(3-bromopropylsulfanyl)-5-phenyl-isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C13H11BrN2S2
SMILES
C1=CC=C(C=C1)C2=C(C(=NS2)SCCCBr)C#N
InChI
InChI=1S/C13H11BrN2S2/c14-7-4-8-17-13-11(9-15)12(18-16-13)10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
InChIKey
MQCVVXBKKFHQRC-UHFFFAOYSA-N
Compound name
3-(3-bromopropylsulfanyl)-5-phenyl-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.9547 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.96198 156.7
[M+Na]+ 360.94392 172.8
[M-H]- 336.94742 163.7
[M+NH4]+ 355.98852 174.6
[M+K]+ 376.91786 158.9
[M+H-H2O]+ 320.95196 150.2
[M+HCOO]- 382.95290 168.4
[M+CH3COO]- 396.96855 169.7
[M+Na-2H]- 358.92937 158.8
[M]+ 337.95415 172.4
[M]- 337.95525 172.4
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.