CID 119963

Einecs 249-033-4

Structural Information

Molecular Formula
C21H21ClN6O5
SMILES
CC(=O)NC1=C(C=CC(=C1)N(CCC#N)CCOC(=O)C)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C21H21ClN6O5/c1-14(29)24-21-13-16(27(9-3-8-23)10-11-33-15(2)30)4-7-20(21)26-25-19-6-5-17(28(31)32)12-18(19)22/h4-7,12-13H,3,9-11H2,1-2H3,(H,24,29)
InChIKey
UYRHHMBFMQRBGX-UHFFFAOYSA-N
Compound name
2-[3-acetamido-4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-cyanoethyl)anilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

472.1262 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.13348 219.9
[M+Na]+ 495.11542 224.4
[M-H]- 471.11892 226.9
[M+NH4]+ 490.16002 226.4
[M+K]+ 511.08936 218.1
[M+H-H2O]+ 455.12346 207.4
[M+HCOO]- 517.12440 239.7
[M+CH3COO]- 531.14005 250.1
[M+Na-2H]- 493.10087 220.2
[M]+ 472.12565 219.5
[M]- 472.12675 219.5
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