CID 496353

Nsc686572

Structural Information

Molecular Formula
C16H17BrS4
SMILES
C1CSC2(S1)C3CC(C4=CC=CC=C34)C5(C2Br)SCCS5
InChI
InChI=1S/C16H17BrS4/c17-14-15(18-5-6-19-15)12-9-13(16(14)20-7-8-21-16)11-4-2-1-3-10(11)12/h1-4,12-14H,5-9H2
InChIKey
FRLOUEROUMPIGM-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.93964 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.94692 164.6
[M+Na]+ 438.92886 179.9
[M-H]- 414.93236 172.6
[M+NH4]+ 433.97346 191.7
[M+K]+ 454.90280 168.2
[M+H-H2O]+ 398.93690 172.5
[M+HCOO]- 460.93784 163.0
[M+CH3COO]- 474.95349 177.4
[M+Na-2H]- 436.91431 170.7
[M]+ 415.93909 181.1
[M]- 415.94019 181.1
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.