CID 22417

Disperse dye (c.i. 11230)

Structural Information

Molecular Formula
C18H19N5O3
SMILES
CC1=C(C=CC(=C1)N(CCC#N)CCO)N=NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C18H19N5O3/c1-14-13-17(22(11-12-24)10-2-9-19)7-8-18(14)21-20-15-3-5-16(6-4-15)23(25)26/h3-8,13,24H,2,10-12H2,1H3
InChIKey
PIBTYZGGTBGGCN-UHFFFAOYSA-N
Compound name
3-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

353.1488 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.15608 190.0
[M+Na]+ 376.13802 195.5
[M-H]- 352.14152 196.4
[M+NH4]+ 371.18262 200.1
[M+K]+ 392.11196 188.6
[M+H-H2O]+ 336.14606 177.4
[M+HCOO]- 398.14700 213.9
[M+CH3COO]- 412.16265 229.3
[M+Na-2H]- 374.12347 193.9
[M]+ 353.14825 185.6
[M]- 353.14935 185.6
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