CID 43499

Thio-seco-hc-3

Structural Information

Molecular Formula
C24H34N2O2S2
SMILES
C[N+](C)(CCS)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](C)(C)CCS
InChI
InChI=1S/C24H32N2O2S2/c1-25(2,13-15-29)23(27)17-19-5-9-21(10-6-19)22-11-7-20(8-12-22)18-24(28)26(3,4)14-16-30/h5-12H,13-18H2,1-4H3/p+2
InChIKey
AORHLSFIOVYPCK-UHFFFAOYSA-P
Compound name
[2-[4-[4-[2-[dimethyl(2-sulfanylethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethyl-(2-sulfanylethyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.20618 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.21346 200.2
[M+Na]+ 469.19540 202.6
[M-H]- 445.19890 207.7
[M+NH4]+ 464.24000 210.1
[M+K]+ 485.16934 186.5
[M+H-H2O]+ 429.20344 196.0
[M+HCOO]- 491.20438 209.6
[M+CH3COO]- 505.22003 225.9
[M+Na-2H]- 467.18085 204.9
[M]+ 446.20563 202.7
[M]- 446.20673 202.7
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.