CID 112812

Carbamic acid, ethyl-, [[3-chloro-4-[(2-chloro-4-nitrophenyl)azo]phenyl]imino]di-2,1-ethanediyl ester

Structural Information

Molecular Formula
C22H26Cl2N6O6
SMILES
CCNC(=O)OCCN(CCOC(=O)NCC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)Cl
InChI
InChI=1S/C22H26Cl2N6O6/c1-3-25-21(31)35-11-9-29(10-12-36-22(32)26-4-2)15-5-7-19(17(23)13-15)27-28-20-8-6-16(30(33)34)14-18(20)24/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,25,31)(H,26,32)
InChIKey
DGBJBYKXBBGSAJ-UHFFFAOYSA-N
Compound name
2-[3-chloro-4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[2-(ethylcarbamoyloxy)ethyl]anilino]ethyl N-ethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.1291 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.13638 228.5
[M+Na]+ 563.11832 229.9
[M-H]- 539.12182 237.0
[M+NH4]+ 558.16292 234.2
[M+K]+ 579.09226 224.2
[M+H-H2O]+ 523.12636 223.3
[M+HCOO]- 585.12730 248.8
[M+CH3COO]- 599.14295 255.4
[M+Na-2H]- 561.10377 230.2
[M]+ 540.12855 237.1
[M]- 540.12965 237.1
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.