CID 9561028

6291-30-1

Structural Information

Molecular Formula
C16H15N3O3S
SMILES
CCS(=O)(=O)C1=CC=C(C=C1)/C=N/NC2=NC3=CC=CC=C3O2
InChI
InChI=1S/C16H15N3O3S/c1-2-23(20,21)13-9-7-12(8-10-13)11-17-19-16-18-14-5-3-4-6-15(14)22-16/h3-11H,2H2,1H3,(H,18,19)/b17-11+
InChIKey
YZHSECYIDNWEPD-GZTJUZNOSA-N
Compound name
N-[(E)-(4-ethylsulfonylphenyl)methylideneamino]-1,3-benzoxazol-2-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

329.0834 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.090676 174.4
[M+Na]+ 352.072618 184.5
[M-H]- 328.076124 183.7
[M+NH4]+ 347.117223 189.3
[M+K]+ 368.046558 180.7
[M+H-H2O]+ 312.080660 166.6
[M+HCOO]- 374.081601 196.1
[M+CH3COO]- 388.097251 210.0
[M+Na-2H]- 350.058066 181.9
[M]+ 329.08285142 181.3
[M]- 329.08394858 181.3
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.