CID 117613

3h-indolium, 2-[2-[(4-methoxyphenyl)amino]ethenyl]-1,3,3-trimethyl-, chloride

Structural Information

Molecular Formula
C20H23N2O
SMILES
CC1(C2=CC=CC=C2[N+](=C1C=CNC3=CC=C(C=C3)OC)C)C
InChI
InChI=1S/C20H22N2O/c1-20(2)17-7-5-6-8-18(17)22(3)19(20)13-14-21-15-9-11-16(23-4)12-10-15/h5-14H,1-4H3/p+1
InChIKey
XPPDUTAHXVXVJY-UHFFFAOYSA-O
Compound name
4-methoxy-N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

307.18103 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.18831 176.5
[M+Na]+ 330.17025 185.6
[M-H]- 306.17375 183.7
[M+NH4]+ 325.21485 194.8
[M+K]+ 346.14419 174.2
[M+H-H2O]+ 290.17829 171.0
[M+HCOO]- 352.17923 199.2
[M+CH3COO]- 366.19488 202.8
[M+Na-2H]- 328.15570 182.7
[M]+ 307.18048 178.2
[M]- 307.18158 178.2
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