CID 103885

54268-66-5

Structural Information

Molecular Formula

C₂₁H₂₅N₂

SMILES

CC1(C2=CC=CC=C2[N+](=C1C=CC3=CC=C(C=C3)N(C)C)C)C

InChI

InChI=1S/C21H25N2/c1-21(2)18-8-6-7-9-19(18)23(5)20(21)15-12-16-10-13-17(14-11-16)22(3)4/h6-15H,1-5H3/q+1

InChIKey

MPEMFGXDTAQHHU-UHFFFAOYSA-N

Compound name

N,N-dimethyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 16
Patents: 305.20178 Da
Monoisotopic Mass: 4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	306.20906	177.2
[M+Na]+	328.19100	186.2
[M-H]-	304.19450	185.7
[M+NH4]+	323.23560	196.4
[M+K]+	344.16494	175.4
[M+H-H2O]+	288.19904	171.6
[M+HCOO]-	350.19998	199.9
[M+CH3COO]-	364.21563	207.1
[M+Na-2H]-	326.17645	182.0
[M]+	305.20123	179.1
[M]-	305.20233	179.1

Literature stripe

literature stripe

Patent stripe

patents stripe