CID 85440

Einecs 240-523-3

Structural Information

Molecular Formula
C22H21N2O3S2
SMILES
C1=CC=C(C=C1)NC=CC2=[N+](C3=C(S2)C=CC4=CC=CC=C43)CCCS(=O)(=O)O
InChI
InChI=1S/C22H20N2O3S2/c25-29(26,27)16-6-15-24-21(13-14-23-18-8-2-1-3-9-18)28-20-12-11-17-7-4-5-10-19(17)22(20)24/h1-5,7-14H,6,15-16H2,(H,25,26,27)/p+1
InChIKey
UMIOJVMUXCGWLB-UHFFFAOYSA-O
Compound name
3-[2-(2-anilinoethenyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.09937 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.10665 198.0
[M+Na]+ 448.08859 206.6
[M-H]- 424.09209 203.8
[M+NH4]+ 443.13319 210.0
[M+K]+ 464.06253 192.6
[M+H-H2O]+ 408.09663 193.6
[M+HCOO]- 470.09757 208.7
[M+CH3COO]- 484.11322 213.9
[M+Na-2H]- 446.07404 205.2
[M]+ 425.09882 202.1
[M]- 425.09992 202.1
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.