CID 113249

63467-08-3

Structural Information

Molecular Formula
C20H21N5O6S
SMILES
CC(=O)OCCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)C
InChI
InChI=1S/C20H21N5O6S/c1-15(26)31-13-12-24(11-3-10-21)17-6-4-16(5-7-17)22-23-19-9-8-18(25(27)28)14-20(19)32(2,29)30/h4-9,14H,3,11-13H2,1-2H3
InChIKey
BBCMFXGIGGXVPH-UHFFFAOYSA-N
Compound name
2-[N-(2-cyanoethyl)-4-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]anilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

459.12125 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.12853 199.5
[M+Na]+ 482.11047 207.9
[M+NH4]+ 477.15507 200.1
[M+K]+ 498.08441 201.1
[M-H]- 458.11397 196.2
[M+Na-2H]- 480.09592 202.5
[M]+ 459.12070 198.9
[M]- 459.12180 198.9
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