CID 105388

Einecs 235-460-3

Structural Information

Molecular Formula
C22H23N5O6
SMILES
CC1=C(C=CC(=C1)N(CCOC(=O)C)CCOC(=O)C)N=NC2=C(C=C(C=C2)[N+](=O)[O-])C#N
InChI
InChI=1S/C22H23N5O6/c1-15-12-19(26(8-10-32-16(2)28)9-11-33-17(3)29)4-6-21(15)24-25-22-7-5-20(27(30)31)13-18(22)14-23/h4-7,12-13H,8-11H2,1-3H3
InChIKey
YAOMDDRLRVOOIC-UHFFFAOYSA-N
Compound name
2-[N-(2-acetyloxyethyl)-4-[(2-cyano-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

751
Patents

453.16483 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.17211 214.1
[M+Na]+ 476.15405 218.4
[M-H]- 452.15755 221.4
[M+NH4]+ 471.19865 220.8
[M+K]+ 492.12799 213.6
[M+H-H2O]+ 436.16209 200.5
[M+HCOO]- 498.16303 236.9
[M+CH3COO]- 512.17868 247.2
[M+Na-2H]- 474.13950 214.4
[M]+ 453.16428 213.6
[M]- 453.16538 213.6
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