CID 457485

2,2'-dithiobis(n-(ethylcarbazolidine)benzamide)

Structural Information

Molecular Formula
C42H34N4O2S2
SMILES
CCN1C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3SSC4=CC=CC=C4C(=O)NC5=CC6=C(C=C5)N(C7=CC=CC=C76)CC)C8=CC=CC=C81
InChI
InChI=1S/C42H34N4O2S2/c1-3-45-35-17-9-5-13-29(35)33-25-27(21-23-37(33)45)43-41(47)31-15-7-11-19-39(31)49-50-40-20-12-8-16-32(40)42(48)44-28-22-24-38-34(26-28)30-14-6-10-18-36(30)46(38)4-2/h5-26H,3-4H2,1-2H3,(H,43,47)(H,44,48)
InChIKey
JDEJQIKGSLFEHM-UHFFFAOYSA-N
Compound name
N-(9-ethylcarbazol-3-yl)-2-[[2-[(9-ethylcarbazol-3-yl)carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

690.21234 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.21962 257.3
[M+Na]+ 713.20156 265.8
[M-H]- 689.20506 270.5
[M+NH4]+ 708.24616 261.2
[M+K]+ 729.17550 256.9
[M+H-H2O]+ 673.20960 248.3
[M+HCOO]- 735.21054 267.2
[M+CH3COO]- 749.22619 262.3
[M+Na-2H]- 711.18701 258.4
[M]+ 690.21179 267.2
[M]- 690.21289 267.2
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.