CID 3073863

Di-(2,5-dimethyl n-ethanethiol pyrrole)

Structural Information

Molecular Formula
C16H24N2S2
SMILES
CC1=CC=C(N1CCSSCCN2C(=CC=C2C)C)C
InChI
InChI=1S/C16H24N2S2/c1-13-5-6-14(2)17(13)9-11-19-20-12-10-18-15(3)7-8-16(18)4/h5-8H,9-12H2,1-4H3
InChIKey
YWKHALMQISZVBE-UHFFFAOYSA-N
Compound name
1-[2-[2-(2,5-dimethylpyrrol-1-yl)ethyldisulfanyl]ethyl]-2,5-dimethylpyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

308.1381 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.14538 169.9
[M+Na]+ 331.12732 181.8
[M-H]- 307.13082 175.5
[M+NH4]+ 326.17192 188.3
[M+K]+ 347.10126 175.9
[M+H-H2O]+ 291.13536 163.6
[M+HCOO]- 353.13630 183.8
[M+CH3COO]- 367.15195 205.8
[M+Na-2H]- 329.11277 164.5
[M]+ 308.13755 179.0
[M]- 308.13865 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

patents stripe