CID 169066

29637-14-7

Structural Information

Molecular Formula
C25H27N2O3S
SMILES
CCN1C(=CC2=[N+](C3=CC=CC=C3C=C2)CCCCS(=O)(=O)O)C=CC4=CC=CC=C41
InChI
InChI=1S/C25H26N2O3S/c1-2-26-22(15-13-20-9-3-5-11-24(20)26)19-23-16-14-21-10-4-6-12-25(21)27(23)17-7-8-18-31(28,29)30/h3-6,9-16,19H,2,7-8,17-18H2,1H3/p+1
InChIKey
KJPXJAFAOHLARG-UHFFFAOYSA-O
Compound name
4-[2-[(1-ethylquinolin-2-ylidene)methyl]quinolin-1-ium-1-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.17422 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.18150 208.1
[M+Na]+ 458.16344 214.7
[M-H]- 434.16694 211.8
[M+NH4]+ 453.20804 216.2
[M+K]+ 474.13738 200.9
[M+H-H2O]+ 418.17148 200.5
[M+HCOO]- 480.17242 216.6
[M+CH3COO]- 494.18807 218.5
[M+Na-2H]- 456.14889 213.8
[M]+ 435.17367 209.7
[M]- 435.17477 209.7
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.