CID 169085

29770-19-2

Structural Information

Molecular Formula
C18H20N3S
SMILES
CC[N+]1=C(SC2=CC=CC=C21)C=NC3=CC=C(C=C3)N(C)C
InChI
InChI=1S/C18H20N3S/c1-4-21-16-7-5-6-8-17(16)22-18(21)13-19-14-9-11-15(12-10-14)20(2)3/h5-13H,4H2,1-3H3/q+1
InChIKey
SIKNMJZVEJMUKQ-UHFFFAOYSA-N
Compound name
4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylideneamino]-N,N-dimethylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

310.1378 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.14508 172.9
[M+Na]+ 333.12702 182.3
[M-H]- 309.13052 182.9
[M+NH4]+ 328.17162 190.7
[M+K]+ 349.10096 171.9
[M+H-H2O]+ 293.13506 166.9
[M+HCOO]- 355.13600 195.4
[M+CH3COO]- 369.15165 208.3
[M+Na-2H]- 331.11247 178.4
[M]+ 310.13725 177.9
[M]- 310.13835 177.9
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

patents stripe