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 189.1
[M+Na]+ 388.13418 195.8
[M-H]- 364.13768 193.8
[M+NH4]+ 383.17878 204.1
[M+K]+ 404.10812 189.6
[M+H-H2O]+ 348.14222 181.9
[M+HCOO]- 410.14316 200.2
[M+CH3COO]- 424.15881 198.3
[M+Na-2H]- 386.11963 191.5
[M]+ 365.14441 192.8
[M]- 365.14551 192.8
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.