CID 389271

Nsc685024

Structural Information

Molecular Formula
C16H19NS2
SMILES
CC1=CC=C(N1C2=CC=CC=C2C3SCCCS3)C
InChI
InChI=1S/C16H19NS2/c1-12-8-9-13(2)17(12)15-7-4-3-6-14(15)16-18-10-5-11-19-16/h3-4,6-9,16H,5,10-11H2,1-2H3
InChIKey
XROATGXVKGCWAT-UHFFFAOYSA-N
Compound name
1-[2-(1,3-dithian-2-yl)phenyl]-2,5-dimethylpyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.0959 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.10318 163.6
[M+Na]+ 312.08512 171.9
[M-H]- 288.08862 171.9
[M+NH4]+ 307.12972 181.0
[M+K]+ 328.05906 165.8
[M+H-H2O]+ 272.09316 156.8
[M+HCOO]- 334.09410 174.0
[M+CH3COO]- 348.10975 174.9
[M+Na-2H]- 310.07057 160.6
[M]+ 289.09535 162.9
[M]- 289.09645 162.9
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.