CID 135521765

40497-16-3

Structural Information

Molecular Formula
C21H23N2O
SMILES
CC(=O)N(/C=C/C1=[N+](C2=CC=CC=C2C1(C)C)C)C3=CC=CC=C3
InChI
InChI=1S/C21H23N2O/c1-16(24)23(17-10-6-5-7-11-17)15-14-20-21(2,3)18-12-8-9-13-19(18)22(20)4/h5-15H,1-4H3/q+1
InChIKey
KGADLYUSGBZFTI-UHFFFAOYSA-N
Compound name
N-phenyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

319.18103 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.18831 180.7
[M+Na]+ 342.17025 188.5
[M-H]- 318.17375 188.9
[M+NH4]+ 337.21485 198.7
[M+K]+ 358.14419 178.3
[M+H-H2O]+ 302.17829 174.9
[M+HCOO]- 364.17923 202.7
[M+CH3COO]- 378.19488 207.1
[M+Na-2H]- 340.15570 185.0
[M]+ 319.18048 182.1
[M]- 319.18158 182.1
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

patents stripe