CID 110106

Disperse orange 31

Structural Information

Molecular Formula
C19H19N5O4
SMILES
CC(=O)OCCN(CCC#N)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C19H19N5O4/c1-15(25)28-14-13-23(12-2-11-20)18-7-3-16(4-8-18)21-22-17-5-9-19(10-6-17)24(26)27/h3-10H,2,12-14H2,1H3
InChIKey
QLRDACXDRLGLOC-UHFFFAOYSA-N
Compound name
2-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

100
Patents

381.1437 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.15098 193.5
[M+Na]+ 404.13292 203.7
[M+NH4]+ 399.17752 195.7
[M+K]+ 420.10686 196.1
[M-H]- 380.13642 192.0
[M+Na-2H]- 402.11837 197.3
[M]+ 381.14315 193.3
[M]- 381.14425 193.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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