CID 89320

20328-87-4

Structural Information

Molecular Formula
C21H28N4O2S2
SMILES
CC[N+]1=C(SCC1)C=CNC2=CC(=C(C=C2)NC=CC3=[N+](CCS3)CC)C(=O)O
InChI
InChI=1S/C21H26N4O2S2/c1-3-24-11-13-28-19(24)7-9-22-16-5-6-18(17(15-16)21(26)27)23-10-8-20-25(4-2)12-14-29-20/h5-10,15H,3-4,11-14H2,1-2H3,(H,26,27)/p+2
InChIKey
SJASLJVJLSYCIO-UHFFFAOYSA-P
Compound name
2,5-bis[2-(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)ethenylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.16537 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.17265 198.4
[M+Na]+ 455.15459 202.4
[M-H]- 431.15809 204.2
[M+NH4]+ 450.19919 207.9
[M+K]+ 471.12853 183.9
[M+H-H2O]+ 415.16263 195.5
[M+HCOO]- 477.16357 207.4
[M+CH3COO]- 491.17922 211.8
[M+Na-2H]- 453.14004 198.0
[M]+ 432.16482 195.6
[M]- 432.16592 195.6
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.