CID 76419232

Einecs 287-369-3

Structural Information

Molecular Formula
C26H24N5OS
SMILES
CCN1C2=CC=CC=C2C(=C1C3=CC=CC=C3)N=[N+]=C4N(C5=CC=CC=C5S4)CCC(=O)N
InChI
InChI=1S/C26H23N5OS/c1-2-30-20-13-7-6-12-19(20)24(25(30)18-10-4-3-5-11-18)28-29-26-31(17-16-23(27)32)21-14-8-9-15-22(21)33-26/h3-15H,2,16-17H2,1H3,(H-,27,32)/p+1
InChIKey
YGYAZXPGDOZWCP-UHFFFAOYSA-O
Compound name
[3-(3-amino-3-oxopropyl)-1,3-benzothiazol-2-ylidene]-(1-ethyl-2-phenylindol-3-yl)iminoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.17017 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.17745 211.4
[M+Na]+ 477.15939 221.3
[M-H]- 453.16289 224.3
[M+NH4]+ 472.20399 223.7
[M+K]+ 493.13333 208.1
[M+H-H2O]+ 437.16743 204.0
[M+HCOO]- 499.16837 233.8
[M+CH3COO]- 513.18402 221.4
[M+Na-2H]- 475.14484 215.5
[M]+ 454.16962 217.3
[M]- 454.17072 217.3
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.