CID 3054032

Brn 0869239

Structural Information

Molecular Formula
C24H30N2O6S2
SMILES
COC1=CC(=CC(=C1OC)OC)C(=S)N2CCN(CC2)C(=S)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C24H30N2O6S2/c1-27-17-11-15(12-18(28-2)21(17)31-5)23(33)25-7-9-26(10-8-25)24(34)16-13-19(29-3)22(32-6)20(14-16)30-4/h11-14H,7-10H2,1-6H3
InChIKey
BQYSKRUEUVLMRQ-UHFFFAOYSA-N
Compound name
[4-(3,4,5-trimethoxybenzenecarbothioyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanethione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.15454 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.16182 215.3
[M+Na]+ 529.14376 220.0
[M-H]- 505.14726 221.1
[M+NH4]+ 524.18836 219.9
[M+K]+ 545.11770 215.4
[M+H-H2O]+ 489.15180 205.4
[M+HCOO]- 551.15274 219.8
[M+CH3COO]- 565.16839 240.9
[M+Na-2H]- 527.12921 209.4
[M]+ 506.15399 223.3
[M]- 506.15509 223.3
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.