CID 161419

23408-72-2

Structural Information

Molecular Formula
C18H21N4OS
SMILES
CC[N+]1=C(SC2=C1C=CC(=C2)OC)N=NC3=CC=C(C=C3)N(C)C
InChI
InChI=1S/C18H21N4OS/c1-5-22-16-11-10-15(23-4)12-17(16)24-18(22)20-19-13-6-8-14(9-7-13)21(2)3/h6-12H,5H2,1-4H3/q+1
InChIKey
KYTXZRKBVOAGCV-UHFFFAOYSA-N
Compound name
4-[(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

341.14362 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.15090 179.8
[M+Na]+ 364.13284 189.0
[M-H]- 340.13634 191.3
[M+NH4]+ 359.17744 196.6
[M+K]+ 380.10678 180.0
[M+H-H2O]+ 324.14088 173.0
[M+HCOO]- 386.14182 204.7
[M+CH3COO]- 400.15747 218.8
[M+Na-2H]- 362.11829 186.0
[M]+ 341.14307 187.5
[M]- 341.14417 187.5
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