CID 1549069

Styryl 7

Structural Information

Molecular Formula
C21H23N2S
SMILES
CC[N+]1=C(SC2=CC=CC=C21)/C=C/C=C/C3=CC=C(C=C3)N(C)C
InChI
InChI=1S/C21H23N2S/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3/h5-16H,4H2,1-3H3/q+1
InChIKey
NRPYYACQUPIKLE-UHFFFAOYSA-N
Compound name
4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

61
References

1675
Patents

335.1582 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.16548 183.2
[M+Na]+ 358.14742 192.1
[M-H]- 334.15092 191.5
[M+NH4]+ 353.19202 199.7
[M+K]+ 374.12136 179.7
[M+H-H2O]+ 318.15546 177.5
[M+HCOO]- 380.15640 202.5
[M+CH3COO]- 394.17205 208.2
[M+Na-2H]- 356.13287 186.0
[M]+ 335.15765 187.3
[M]- 335.15875 187.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe