CID 103887

54268-69-8

Structural Information

Molecular Formula
C31H36N3
SMILES
CC1(C2=CC=CC=C2[N+](=C1C=CC=C(C3=CC=C(C=C3)N(C)C)C4=CC=C(C=C4)N(C)C)C)C
InChI
InChI=1S/C31H36N3/c1-31(2)28-12-8-9-13-29(28)34(7)30(31)14-10-11-27(23-15-19-25(20-16-23)32(3)4)24-17-21-26(22-18-24)33(5)6/h8-22H,1-7H3/q+1
InChIKey
MJFQCOGUURHDQS-UHFFFAOYSA-N
Compound name
4-[1-[4-(dimethylamino)phenyl]-4-(1,3,3-trimethylindol-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.29092 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.29820 221.0
[M+Na]+ 473.28014 226.3
[M-H]- 449.28364 232.7
[M+NH4]+ 468.32474 233.5
[M+K]+ 489.25408 214.4
[M+H-H2O]+ 433.28818 212.2
[M+HCOO]- 495.28912 241.6
[M+CH3COO]- 509.30477 240.7
[M+Na-2H]- 471.26559 220.5
[M]+ 450.29037 222.9
[M]- 450.29147 222.9
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

No patent data available for this compound.