CID 112858

Einecs 263-592-1

Structural Information

Molecular Formula
C19H22N4O6S
SMILES
CCN(CCOC(=O)C)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)C
InChI
InChI=1S/C19H22N4O6S/c1-4-22(11-12-29-14(2)24)16-7-5-15(6-8-16)20-21-18-10-9-17(23(25)26)13-19(18)30(3,27)28/h5-10,13H,4,11-12H2,1-3H3
InChIKey
NUZMFISVXZGAJG-UHFFFAOYSA-N
Compound name
2-[N-ethyl-4-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]anilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

434.126 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.13328 199.2
[M+Na]+ 457.11522 202.4
[M-H]- 433.11872 209.1
[M+NH4]+ 452.15982 208.5
[M+K]+ 473.08916 196.8
[M+H-H2O]+ 417.12326 193.0
[M+HCOO]- 479.12420 222.3
[M+CH3COO]- 493.13985 233.0
[M+Na-2H]- 455.10067 204.6
[M]+ 434.12545 204.9
[M]- 434.12655 204.9
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