CID 111423

Benzenamine, 4-[(1-ethyl-2-methyl-1h-indol-3-yl)[(4-methylphenyl)sulfonyl]methyl]-n,n-dimethyl-

Structural Information

Molecular Formula
C27H30N2O2S
SMILES
CCN1C(=C(C2=CC=CC=C21)C(C3=CC=C(C=C3)N(C)C)S(=O)(=O)C4=CC=C(C=C4)C)C
InChI
InChI=1S/C27H30N2O2S/c1-6-29-20(3)26(24-9-7-8-10-25(24)29)27(21-13-15-22(16-14-21)28(4)5)32(30,31)23-17-11-19(2)12-18-23/h7-18,27H,6H2,1-5H3
InChIKey
WRJIKPUORUQVCV-UHFFFAOYSA-N
Compound name
4-[(1-ethyl-2-methylindol-3-yl)-(4-methylphenyl)sulfonylmethyl]-N,N-dimethylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

446.2028 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.210076 211.8
[M+Na]+ 469.192018 220.4
[M-H]- 445.195524 223.3
[M+NH4]+ 464.236623 223.5
[M+K]+ 485.165958 214.5
[M+H-H2O]+ 429.200060 202.5
[M+HCOO]- 491.201001 228.2
[M+CH3COO]- 505.216651 237.7
[M+Na-2H]- 467.177466 210.8
[M]+ 446.20225142 219.3
[M]- 446.20334858 219.3
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

patents stripe