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 204.8
[M+Na]+ 452.18526 211.0
[M-H]- 428.18876 215.4
[M+NH4]+ 447.22986 217.5
[M+K]+ 468.15920 203.0
[M+H-H2O]+ 412.19330 196.9
[M+HCOO]- 474.19424 227.5
[M+CH3COO]- 488.20989 235.2
[M+Na-2H]- 450.17071 208.6
[M]+ 429.19549 215.6
[M]- 429.19659 215.6
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.