CID 3076998

Benzeneacetic acid, alpha-methyl-alpha-((1,3,4,5-tetrahydrobenz(cd)indol-2-yl)thio)-, ethyl ester

Structural Information

Molecular Formula
C22H23NO2S
SMILES
CCOC(=O)C(C)(C1=CC=CC=C1)SC2=C3CCCC4=C3C(=CC=C4)N2
InChI
InChI=1S/C22H23NO2S/c1-3-25-21(24)22(2,16-11-5-4-6-12-16)26-20-17-13-7-9-15-10-8-14-18(23-20)19(15)17/h4-6,8,10-12,14,23H,3,7,9,13H2,1-2H3
InChIKey
BJZIVFSXRWAWAN-UHFFFAOYSA-N
Compound name
ethyl 2-phenyl-2-(1,3,4,5-tetrahydrobenzo[cd]indol-2-ylsulfanyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.14496 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.15224 185.6
[M+Na]+ 388.13418 198.7
[M+NH4]+ 383.17878 194.5
[M+K]+ 404.10812 190.4
[M-H]- 364.13768 189.1
[M+Na-2H]- 386.11963 191.6
[M]+ 365.14441 189.1
[M]- 365.14551 189.1
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.