CID 112378

Einecs 274-375-6

Structural Information

Molecular Formula
C19H19ClN4O2S
SMILES
CCN(CCOC(=O)C)C1=CC=C(C=C1)N=NC2=NC3=C(S2)C=C(C=C3)Cl
InChI
InChI=1S/C19H19ClN4O2S/c1-3-24(10-11-26-13(2)25)16-7-5-15(6-8-16)22-23-19-21-17-9-4-14(20)12-18(17)27-19/h4-9,12H,3,10-11H2,1-2H3
InChIKey
ULNIIFVEDJYBOZ-UHFFFAOYSA-N
Compound name
2-[4-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

402.09174 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.09902 195.1
[M+Na]+ 425.08096 204.0
[M-H]- 401.08446 205.9
[M+NH4]+ 420.12556 210.2
[M+K]+ 441.05490 199.4
[M+H-H2O]+ 385.08900 186.1
[M+HCOO]- 447.08994 214.9
[M+CH3COO]- 461.10559 232.3
[M+Na-2H]- 423.06641 197.7
[M]+ 402.09119 206.6
[M]- 402.09229 206.6
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.