CID 105377

Einecs 266-450-7

Structural Information

Molecular Formula
C26H29ClN8O8
SMILES
CCC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])[N+](=O)[O-])OC)N(CCOCCC#N)CCOCCC#N
InChI
InChI=1S/C26H29ClN8O8/c1-3-25(36)30-20-16-22(33(8-12-42-10-4-6-28)9-13-43-11-5-7-29)24(41-2)17-21(20)31-32-26-19(27)14-18(34(37)38)15-23(26)35(39)40/h14-17H,3-5,8-13H2,1-2H3,(H,30,36)
InChIKey
DQUNXALCFQCDEO-UHFFFAOYSA-N
Compound name
N-[5-[bis[2-(2-cyanoethoxy)ethyl]amino]-2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]propanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

616.1797 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.18698 310.1
[M+Na]+ 639.16892 321.6
[M-H]- 615.17242 319.9
[M+NH4]+ 634.21352 319.5
[M+K]+ 655.14286 315.5
[M+H-H2O]+ 599.17696 302.5
[M+HCOO]- 661.17790 319.3
[M+CH3COO]- 675.19355 266.5
[M+Na-2H]- 637.15437 303.9
[M]+ 616.17915 301.4
[M]- 616.18025 301.4
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.