CID 56842783

88470-43-3

Structural Information

Molecular Formula
C22H23N5O5S
SMILES
CC1=C(C=CC(=C1)N(C)CCC(=O)OCCOC2=CC=CC=C2)N=NC3=NC=C(S3)[N+](=O)[O-]
InChI
InChI=1S/C22H23N5O5S/c1-16-14-17(8-9-19(16)24-25-22-23-15-20(33-22)27(29)30)26(2)11-10-21(28)32-13-12-31-18-6-4-3-5-7-18/h3-9,14-15H,10-13H2,1-2H3
InChIKey
MGBYXZXPDPRITM-UHFFFAOYSA-N
Compound name
2-phenoxyethyl 3-[N,3-dimethyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]anilino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.142 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.14928 210.5
[M+Na]+ 492.13122 212.7
[M-H]- 468.13472 222.3
[M+NH4]+ 487.17582 218.5
[M+K]+ 508.10516 206.2
[M+H-H2O]+ 452.13926 202.9
[M+HCOO]- 514.14020 234.5
[M+CH3COO]- 528.15585 239.3
[M+Na-2H]- 490.11667 213.7
[M]+ 469.14145 216.4
[M]- 469.14255 216.4
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.