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]+ 447.21008 211.8
[M+Na]+ 469.19202 220.4
[M-H]- 445.19552 223.3
[M+NH4]+ 464.23662 223.5
[M+K]+ 485.16596 214.5
[M+H-H2O]+ 429.20006 202.5
[M+HCOO]- 491.20100 228.2
[M+CH3COO]- 505.21665 237.7
[M+Na-2H]- 467.17747 210.8
[M]+ 446.20225 219.3
[M]- 446.20335 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