CID 106630

68123-01-3

Structural Information

Molecular Formula
C22H28N5O
SMILES
CCN(CC)C1=CC=C(C=C1)N=NC2=CC=[N+](N2CC3=CC=CC=C3)CCO
InChI
InChI=1S/C22H28N5O/c1-3-25(4-2)21-12-10-20(11-13-21)23-24-22-14-15-26(16-17-28)27(22)18-19-8-6-5-7-9-19/h5-15,28H,3-4,16-18H2,1-2H3/q+1
InChIKey
DMYDUMXQSUAKFU-UHFFFAOYSA-N
Compound name
2-[2-benzyl-3-[[4-(diethylamino)phenyl]diazenyl]pyrazol-1-ium-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

378.2294 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.23668 194.4
[M+Na]+ 401.21862 198.9
[M-H]- 377.22212 204.1
[M+NH4]+ 396.26322 205.0
[M+K]+ 417.19256 189.0
[M+H-H2O]+ 361.22666 184.7
[M+HCOO]- 423.22760 220.4
[M+CH3COO]- 437.24325 224.6
[M+Na-2H]- 399.20407 199.8
[M]+ 378.22885 196.8
[M]- 378.22995 196.8
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.