CID 172679

70942-27-7

Structural Information

Molecular Formula
C26H28BrN2O2S2
SMILES
CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)Br)CCC(=O)O)C=C3N(C4=C(S3)C=C(C(=C4)C)C)CC
InChI
InChI=1S/C26H27BrN2O2S2/c1-5-18(13-24-28(6-2)20-11-16(3)17(4)12-23(20)33-24)14-25-29(10-9-26(30)31)21-15-19(27)7-8-22(21)32-25/h7-8,11-15H,5-6,9-10H2,1-4H3/p+1
InChIKey
OJDNYXOHVKTZON-UHFFFAOYSA-O
Compound name
3-[5-bromo-2-[2-[(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.0776 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.08488 212.0
[M+Na]+ 566.06682 224.5
[M-H]- 542.07032 220.2
[M+NH4]+ 561.11142 225.7
[M+K]+ 582.04076 204.5
[M+H-H2O]+ 526.07486 215.8
[M+HCOO]- 588.07580 217.1
[M+CH3COO]- 602.09145 232.7
[M+Na-2H]- 564.05227 209.9
[M]+ 543.07705 236.3
[M]- 543.07815 236.3
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.