CID 5463952

Magenta ii

Structural Information

Molecular Formula
C21H21N3
SMILES
CC1=C/C(=C(/C2=CC=C(C=C2)N)\C3=CC(=C(C=C3)N)C)/C=CC1=N
InChI
InChI=1S/C21H21N3/c1-13-11-16(5-9-19(13)23)21(15-3-7-18(22)8-4-15)17-6-10-20(24)14(2)12-17/h3-12,23H,22,24H2,1-2H3/b21-16-,23-19?
InChIKey
RJAMLLTWCQCKGI-CYYCFYCUSA-N
Compound name
4-[(Z)-(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

82
References

2144
Patents

315.17355 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.18083 178.4
[M+Na]+ 338.16277 184.8
[M-H]- 314.16627 187.5
[M+NH4]+ 333.20737 191.6
[M+K]+ 354.13671 177.7
[M+H-H2O]+ 298.17081 169.4
[M+HCOO]- 360.17175 201.4
[M+CH3COO]- 374.18740 217.9
[M+Na-2H]- 336.14822 178.5
[M]+ 315.17300 171.9
[M]- 315.17410 171.9
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

patents stripe