CID 105410

67326-79-8

Structural Information

Molecular Formula
C22H29N4O3S
SMILES
CCN(CC(COC)OC)C1=CC=C(C=C1)N=NC2=[N+](C3=C(S2)C=C(C=C3)OC)C
InChI
InChI=1S/C22H29N4O3S/c1-6-26(14-19(29-5)15-27-3)17-9-7-16(8-10-17)23-24-22-25(2)20-12-11-18(28-4)13-21(20)30-22/h7-13,19H,6,14-15H2,1-5H3/q+1
InChIKey
BZXAGUCSWZRSAU-UHFFFAOYSA-N
Compound name
N-(2,3-dimethoxypropyl)-N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.19604 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.20332 199.8
[M+Na]+ 452.18526 213.1
[M+NH4]+ 447.22986 207.8
[M+K]+ 468.15920 206.2
[M-H]- 428.18876 207.3
[M+Na-2H]- 450.17071 207.9
[M]+ 429.19549 204.6
[M]- 429.19659 204.6
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.