CID 9570909

Brn 4498423

Structural Information

Molecular Formula
C16H17NO3S
SMILES
CC1=C(C=C(C=C1)C2=CC=C(S2)C/C=N\OCC(=O)O)C
InChI
InChI=1S/C16H17NO3S/c1-11-3-4-13(9-12(11)2)15-6-5-14(21-15)7-8-17-20-10-16(18)19/h3-6,8-9H,7,10H2,1-2H3,(H,18,19)/b17-8-
InChIKey
ZZBYTFZFTQQEGK-IUXPMGMMSA-N
Compound name
2-[(Z)-2-[5-(3,4-dimethylphenyl)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

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.10021 170.4
[M+Na]+ 326.08215 178.2
[M-H]- 302.08565 177.7
[M+NH4]+ 321.12675 187.7
[M+K]+ 342.05609 174.1
[M+H-H2O]+ 286.09019 163.4
[M+HCOO]- 348.09113 190.7
[M+CH3COO]- 362.10678 204.6
[M+Na-2H]- 324.06760 169.5
[M]+ 303.09238 175.9
[M]- 303.09348 176.0
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

No patent data available for this compound.