CID 171006

Beta-alanine, n-(3-(acetylamino)-4-(2-(2-chloro-4-nitrophenyl)diazenyl)phenyl)-n-(2-cyanoethyl)-, 2-methoxyethyl ester

Structural Information

Molecular Formula
C23H25ClN6O6
SMILES
CC(=O)NC1=C(C=CC(=C1)N(CCC#N)CCC(=O)OCCOC)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C23H25ClN6O6/c1-16(31)26-22-15-17(29(10-3-9-25)11-8-23(32)36-13-12-35-2)4-7-21(22)28-27-20-6-5-18(30(33)34)14-19(20)24/h4-7,14-15H,3,8,10-13H2,1-2H3,(H,26,31)
InChIKey
KKDFDCUNVXQWKF-UHFFFAOYSA-N
Compound name
2-methoxyethyl 3-[3-acetamido-4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-cyanoethyl)anilino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.1524 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.15968 228.4
[M+Na]+ 539.14162 231.8
[M-H]- 515.14512 235.1
[M+NH4]+ 534.18622 233.3
[M+K]+ 555.11556 226.0
[M+H-H2O]+ 499.14966 215.5
[M+HCOO]- 561.15060 247.8
[M+CH3COO]- 575.16625 257.1
[M+Na-2H]- 537.12707 228.4
[M]+ 516.15185 229.8
[M]- 516.15295 229.8
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

No patent data available for this compound.