CID 85500

Disperse red 65

Structural Information

Molecular Formula
C18H18ClN5O2
SMILES
CCN(CCC#N)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)C
InChI
InChI=1S/C18H18ClN5O2/c1-3-23(10-4-9-20)14-5-7-17(13(2)11-14)21-22-18-8-6-15(24(25)26)12-16(18)19/h5-8,11-12H,3-4,10H2,1-2H3
InChIKey
BHOOSPBGGKYHCM-UHFFFAOYSA-N
Compound name
3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

104
Patents

371.1149 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.12218 197.0
[M+Na]+ 394.10412 204.6
[M-H]- 370.10762 204.6
[M+NH4]+ 389.14872 208.3
[M+K]+ 410.07806 196.3
[M+H-H2O]+ 354.11216 185.5
[M+HCOO]- 416.11310 218.0
[M+CH3COO]- 430.12875 233.9
[M+Na-2H]- 392.08957 199.6
[M]+ 371.11435 195.6
[M]- 371.11545 195.6
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