CID 16205289

72987-19-0

Structural Information

Molecular Formula
C21H25N6O2
SMILES
CCN(CCOC(=O)C1=CC=CC=C1)C2=CC=C(C=C2)N=NC3=NN(C=[N+]3C)C
InChI
InChI=1S/C21H25N6O2/c1-4-27(14-15-29-20(28)17-8-6-5-7-9-17)19-12-10-18(11-13-19)22-23-21-24-26(3)16-25(21)2/h5-13,16H,4,14-15H2,1-3H3/q+1
InChIKey
KHXHYOURWRYSAH-UHFFFAOYSA-N
Compound name
2-[4-[(1,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-ethylanilino]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.2039 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.21118 196.3
[M+Na]+ 416.19312 201.5
[M-H]- 392.19662 206.5
[M+NH4]+ 411.23772 205.4
[M+K]+ 432.16706 193.0
[M+H-H2O]+ 376.20116 185.8
[M+HCOO]- 438.20210 222.1
[M+CH3COO]- 452.21775 228.0
[M+Na-2H]- 414.17857 202.0
[M]+ 393.20335 200.5
[M]- 393.20445 200.5
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.