CID 6399985

Nsc686350

Structural Information

Molecular Formula
C22H21N4O4S
SMILES
CN(C)C1=CC=C(C=C1)/C=C/C2=CC(=[N+](N=C2S(=O)(=O)O)C3=CC=C(C=C3)OC)C#N
InChI
InChI=1S/C22H20N4O4S/c1-25(2)18-8-5-16(6-9-18)4-7-17-14-20(15-23)26(24-22(17)31(27,28)29)19-10-12-21(30-3)13-11-19/h4-14H,1-3H3/p+1
InChIKey
GZMJLHCVIWYLHT-UHFFFAOYSA-O
Compound name
6-cyano-4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-methoxyphenyl)pyridazin-1-ium-3-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.12836 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.13564 215.5
[M+Na]+ 460.11758 224.4
[M-H]- 436.12108 221.0
[M+NH4]+ 455.16218 220.5
[M+K]+ 476.09152 213.1
[M+H-H2O]+ 420.12562 200.6
[M+HCOO]- 482.12656 226.0
[M+CH3COO]- 496.14221 230.0
[M+Na-2H]- 458.10303 217.3
[M]+ 437.12781 212.9
[M]- 437.12891 212.9
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.