CID 88495

20339-55-3

Structural Information

Molecular Formula
C25H22ClN5O4
SMILES
CC1=C(C=CC(=C1)N(CCC#N)CCOC(=O)C2=CC=CC=C2)N=NC3=C(C=C(C=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C25H22ClN5O4/c1-18-16-20(8-10-23(18)28-29-24-11-9-21(31(33)34)17-22(24)26)30(13-5-12-27)14-15-35-25(32)19-6-3-2-4-7-19/h2-4,6-11,16-17H,5,13-15H2,1H3
InChIKey
WHPIKYRFNMHMKN-UHFFFAOYSA-N
Compound name
2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-cyanoethyl)-3-methylanilino]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.13602 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.14330 229.4
[M+Na]+ 514.12524 234.7
[M-H]- 490.12874 238.2
[M+NH4]+ 509.16984 235.0
[M+K]+ 530.09918 225.1
[M+H-H2O]+ 474.13328 215.4
[M+HCOO]- 536.13422 248.4
[M+CH3COO]- 550.14987 251.3
[M+Na-2H]- 512.11069 230.0
[M]+ 491.13547 228.6
[M]- 491.13657 228.6
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

No patent data available for this compound.