CID 78594

4882-90-0

Structural Information

Molecular Formula
C14H15N3O3S
SMILES
CCOC1=CC2=C(C=C1)N=C(S2)N=NC(C(=O)C)C(=O)C
InChI
InChI=1S/C14H15N3O3S/c1-4-20-10-5-6-11-12(7-10)21-14(15-11)17-16-13(8(2)18)9(3)19/h5-7,13H,4H2,1-3H3
InChIKey
JFPHQUYDPNVDHM-UHFFFAOYSA-N
Compound name
3-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]pentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.0834 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.09068 169.2
[M+Na]+ 328.07262 177.5
[M-H]- 304.07612 175.7
[M+NH4]+ 323.11722 187.0
[M+K]+ 344.04656 175.7
[M+H-H2O]+ 288.08066 161.5
[M+HCOO]- 350.08160 190.7
[M+CH3COO]- 364.09725 212.5
[M+Na-2H]- 326.05807 171.0
[M]+ 305.08285 178.0
[M]- 305.08395 178.0
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

patents stripe