CID 111853

68938-65-8

Structural Information

Molecular Formula
C24H21N5O4S
SMILES
CCN(CCOC(=O)C1=CC=CC=C1)C2=CC=C(C=C2)N=NC3=NC4=C(S3)C=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C24H21N5O4S/c1-2-28(14-15-33-23(30)17-6-4-3-5-7-17)19-10-8-18(9-11-19)26-27-24-25-21-13-12-20(29(31)32)16-22(21)34-24/h3-13,16H,2,14-15H2,1H3
InChIKey
OOFQOIAJJICHQY-UHFFFAOYSA-N
Compound name
2-[N-ethyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

475.13144 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.13872 210.8
[M+Na]+ 498.12066 214.2
[M-H]- 474.12416 223.5
[M+NH4]+ 493.16526 219.3
[M+K]+ 514.09460 206.5
[M+H-H2O]+ 458.12870 203.1
[M+HCOO]- 520.12964 234.9
[M+CH3COO]- 534.14529 240.5
[M+Na-2H]- 496.10611 216.8
[M]+ 475.13089 216.2
[M]- 475.13199 216.2
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.