CID 9571441

Nsc663582

Structural Information

Molecular Formula
C15H17NO3
SMILES
C/C(=N\OC)/CCC#CC1=CC=CC=C1C(=O)OC
InChI
InChI=1S/C15H17NO3/c1-12(16-19-3)8-4-5-9-13-10-6-7-11-14(13)15(17)18-2/h6-7,10-11H,4,8H2,1-3H3/b16-12+
InChIKey
ZYZQDFPRTVHELM-FOWTUZBSSA-N
Compound name
methyl 2-[(5E)-5-methoxyiminohex-1-ynyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.12085 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.12813 161.7
[M+Na]+ 282.11007 170.0
[M-H]- 258.11357 164.6
[M+NH4]+ 277.15467 177.0
[M+K]+ 298.08401 166.9
[M+H-H2O]+ 242.11811 148.6
[M+HCOO]- 304.11905 180.1
[M+CH3COO]- 318.13470 205.9
[M+Na-2H]- 280.09552 163.4
[M]+ 259.12030 160.0
[M]- 259.12140 160.0
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.