CID 110112

Einecs 269-955-0

Structural Information

Molecular Formula
C22H24N6O9
SMILES
CC(=O)NC1=C(C=CC(=C1)N(CCOC(=O)C)CCOC(=O)C)N=NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C22H24N6O9/c1-14(29)23-21-12-17(26(8-10-36-15(2)30)9-11-37-16(3)31)4-6-19(21)24-25-20-7-5-18(27(32)33)13-22(20)28(34)35/h4-7,12-13H,8-11H2,1-3H3,(H,23,29)
InChIKey
FLCJGMFVUFLMTJ-UHFFFAOYSA-N
Compound name
2-[3-acetamido-N-(2-acetyloxyethyl)-4-[(2,4-dinitrophenyl)diazenyl]anilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

516.16046 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.16774 232.7
[M+Na]+ 539.14968 249.6
[M-H]- 515.15318 247.9
[M+NH4]+ 534.19428 248.7
[M+K]+ 555.12362 239.3
[M+H-H2O]+ 499.15772 222.6
[M+HCOO]- 561.15866 245.5
[M+CH3COO]- 575.17431 245.8
[M+Na-2H]- 537.13513 227.2
[M]+ 516.15991 220.2
[M]- 516.16101 220.2
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.