CID 50652

Ro 2-1947/1

Structural Information

Molecular Formula
C17H22N5O2
SMILES
C[N+]1=CC=CC(=C1)N=NC2=C(C=C(C=C2)N(C)C)OC(=O)N(C)C
InChI
InChI=1S/C17H22N5O2/c1-20(2)14-8-9-15(16(11-14)24-17(23)21(3)4)19-18-13-7-6-10-22(5)12-13/h6-12H,1-5H3/q+1
InChIKey
CLGXCTZIDYGFNG-UHFFFAOYSA-N
Compound name
[5-(dimethylamino)-2-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl] N,N-dimethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.17734 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.18462 179.1
[M+Na]+ 351.16656 184.7
[M-H]- 327.17006 190.3
[M+NH4]+ 346.21116 192.8
[M+K]+ 367.14050 179.5
[M+H-H2O]+ 311.17460 170.8
[M+HCOO]- 373.17554 208.4
[M+CH3COO]- 387.19119 222.9
[M+Na-2H]- 349.15201 185.8
[M]+ 328.17679 183.3
[M]- 328.17789 183.3
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.