CID 170955

Einecs 256-922-0

Structural Information

Molecular Formula
C20H21N5O5
SMILES
CC1=C(C=CC(=C1)N(CCC#N)CCOC(=O)C)N=NC2=C(C=C(C=C2)[N+](=O)[O-])O
InChI
InChI=1S/C20H21N5O5/c1-14-12-16(24(9-3-8-21)10-11-30-15(2)26)4-6-18(14)22-23-19-7-5-17(25(28)29)13-20(19)27/h4-7,12-13,27H,3,9-11H2,1-2H3
InChIKey
NJPMMKHZWZEGKI-UHFFFAOYSA-N
Compound name
2-[N-(2-cyanoethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

411.15427 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.16155 203.6
[M+Na]+ 434.14349 208.5
[M-H]- 410.14699 210.0
[M+NH4]+ 429.18809 211.5
[M+K]+ 450.11743 202.8
[M+H-H2O]+ 394.15153 190.6
[M+HCOO]- 456.15247 226.4
[M+CH3COO]- 470.16812 238.7
[M+Na-2H]- 432.12894 205.3
[M]+ 411.15372 201.1
[M]- 411.15482 201.1
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