CID 9570903

Brn 4487844

Structural Information

Molecular Formula
C16H17NO3S
SMILES
CCC1=CC=C(C=C1)C2=CC=C(S2)/C(=N/OCC(=O)O)/C
InChI
InChI=1S/C16H17NO3S/c1-3-12-4-6-13(7-5-12)15-9-8-14(21-15)11(2)17-20-10-16(18)19/h4-9H,3,10H2,1-2H3,(H,18,19)/b17-11+
InChIKey
LJBYPQRQNLXLRB-GZTJUZNOSA-N
Compound name
2-[(E)-1-[5-(4-ethylphenyl)thiophen-2-yl]ethylideneamino]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.09293 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.10021 171.3
[M+Na]+ 326.08215 177.9
[M-H]- 302.08565 178.3
[M+NH4]+ 321.12675 188.2
[M+K]+ 342.05609 174.3
[M+H-H2O]+ 286.09019 164.1
[M+HCOO]- 348.09113 190.6
[M+CH3COO]- 362.10678 204.2
[M+Na-2H]- 324.06760 169.9
[M]+ 303.09238 175.8
[M]- 303.09348 175.8
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.