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]+ 354.156076 190.0
[M+Na]+ 376.138018 195.5
[M-H]- 352.141524 196.4
[M+NH4]+ 371.182623 200.1
[M+K]+ 392.111958 188.6
[M+H-H2O]+ 336.146060 177.4
[M+HCOO]- 398.147001 213.9
[M+CH3COO]- 412.162651 229.3
[M+Na-2H]- 374.123466 193.9
[M]+ 353.14825142 185.6
[M]- 353.14934858 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