CID 44151976

72749-67-8

Structural Information

Molecular Formula
C21H25N6O2
SMILES
CCN(CCOC(=O)C1=CC=CC=C1)C2=CC=C(C=C2)N=NC3=[N+](C=NN3C)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)23-24-21-25(2)16-22-26(21)3/h5-13,16H,4,14-15H2,1-3H3/q+1
InChIKey
CTTDXWMFLNCZKS-UHFFFAOYSA-N
Compound name
2-[4-[(2,4-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]+ 394.211176 196.3
[M+Na]+ 416.193118 201.5
[M-H]- 392.196624 206.5
[M+NH4]+ 411.237723 205.4
[M+K]+ 432.167058 193.0
[M+H-H2O]+ 376.201160 185.8
[M+HCOO]- 438.202101 222.1
[M+CH3COO]- 452.217751 228.0
[M+Na-2H]- 414.178566 202.0
[M]+ 393.20335142 200.5
[M]- 393.20444858 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.