CID 113249

Einecs 264-221-6

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 219.0
[M+Na]+ 482.11047 223.3
[M-H]- 458.11397 226.6
[M+NH4]+ 477.15507 225.6
[M+K]+ 498.08441 217.6
[M+H-H2O]+ 442.11851 205.7
[M+HCOO]- 504.11945 236.8
[M+CH3COO]- 518.13510 243.3
[M+Na-2H]- 480.09592 221.5
[M]+ 459.12070 218.3
[M]- 459.12180 218.3
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