CID 84732

Dtxsid10888699

Structural Information

Molecular Formula
C16H16N5O3S
SMILES
C[N+]1=C(SC2=C1C=CC(=C2)OC)N=NN(C)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H16N5O3S/c1-19-14-9-8-13(24-3)10-15(14)25-16(19)17-18-20(2)11-4-6-12(7-5-11)21(22)23/h4-10H,1-3H3/q+1
InChIKey
YLNKSBNIQQLVTR-UHFFFAOYSA-N
Compound name
N-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-methyl-4-nitroaniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

358.09738 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.10466 179.7
[M+Na]+ 381.08660 186.6
[M-H]- 357.09010 190.8
[M+NH4]+ 376.13120 193.8
[M+K]+ 397.06054 174.4
[M+H-H2O]+ 341.09464 176.8
[M+HCOO]- 403.09558 205.1
[M+CH3COO]- 417.11123 214.4
[M+Na-2H]- 379.07205 189.2
[M]+ 358.09683 184.0
[M]- 358.09793 184.0
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.